Entering Gaussian System, Link 0=/uufs/chpc.utah.edu/sys/installdir/gaussian16/B01/E6B/g16/g16 Input=opt.com Output=opt.log Initial command: /uufs/chpc.utah.edu/sys/installdir/gaussian16/B01/E6B/g16/l1.exe "/scratch/general/lustre/u6021378/737463/notchpeak.peaks/Gau-445252.inp" -scrdir="/scratch/general/lustre/u6021378/737463/notchpeak.peaks/" Entering Link 1 = /uufs/chpc.utah.edu/sys/installdir/gaussian16/B01/E6B/g16/l1.exe PID= 445253. Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 7-Dec-2019 ****************************************** %nprocs=32 Will use up to 32 processors via shared memory. %mem=90Gb %chk=nbo.chk ---------------------- #mn15l/genECP opt freq ---------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,25=1,30=1,71=1,74=-72/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-72,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --- fff --- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 46 -0.5216 1.45586 -0.02713 46 1.69176 -0.11509 0.14531 44 -0.79091 -1.30365 0.07913 16 -1.90997 0.29114 1.5458 16 0.89921 -1.72509 1.75043 16 1.36901 1.63754 -1.51172 15 -1.75178 3.47896 -0.02625 15 4.07923 -0.2282 0.16295 6 -0.61445 -3.24337 -1.074 1 0.04252 -4.08613 -0.84024 6 -1.92929 -3.18622 -0.47069 1 -2.25619 -3.98704 0.19452 6 -0.11728 -2.19616 -1.92676 6 -2.7897 -2.05652 -0.72715 6 1.26411 -2.25689 -2.54878 1 1.62753 -1.23989 -2.78634 1 1.24151 -2.84849 -3.48406 1 1.9932 -2.73219 -1.86296 6 -4.17836 -1.91689 -0.10959 1 -4.3442 -0.83134 0.06835 6 -2.29896 -0.99637 -1.58189 1 -2.91193 -0.09676 -1.71376 6 -0.97376 -1.04383 -2.13937 1 -0.59246 -0.1958 -2.71705 6 -5.22347 -2.41967 -1.14785 1 -5.14652 -1.86771 -2.10293 1 -6.24574 -2.29269 -0.74975 1 -5.06385 -3.49548 -1.35507 6 -4.33471 -2.66759 1.23143 1 -4.32635 -3.76408 1.07536 1 -5.30365 -2.40997 1.69268 1 -3.52616 -2.40096 1.93778 6 4.88977 -1.82175 0.76201 1 5.98944 -1.74052 0.68192 1 4.61088 -2.00748 1.81298 1 4.54315 -2.66813 0.14376 6 4.80683 -0.05486 -1.56825 1 4.39532 -0.84891 -2.21598 1 4.51758 0.92148 -1.99437 1 5.90902 -0.13676 -1.53904 6 5.03386 1.07372 1.13729 1 4.79754 0.98166 2.20955 1 6.11983 0.93089 0.98622 1 4.74872 2.08262 0.79584 6 -1.09397 5.01024 -0.90214 1 -0.20572 5.38536 -0.36604 1 -0.80401 4.74582 -1.93304 1 -1.86414 5.80242 -0.92554 6 1.72066 -3.38964 1.34167 1 2.57386 -3.5238 2.02457 1 0.97807 -4.18621 1.50937 1 2.06256 -3.39067 0.2937 6 -2.25312 4.1181 1.67284 1 -2.86736 5.03188 1.5759 1 -2.84181 3.33338 2.18001 1 -1.35745 4.34002 2.27579 6 -0.91454 0.63679 3.13633 1 -1.0118 -0.23494 3.80052 1 0.14132 0.806 2.87319 1 -1.35469 1.53445 3.59963 6 -3.42804 3.18091 -0.83431 1 -3.28954 2.92531 -1.89815 1 -3.91219 2.3307 -0.31901 1 -4.07067 4.07655 -0.75258 6 2.37531 3.10934 -0.83807 1 3.4193 3.00023 -1.17945 1 2.32191 3.11307 0.26167 1 1.94682 4.03485 -1.25506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.7197 estimate D2E/DX2 ! ! R2 R(1,3) 2.7747 estimate D2E/DX2 ! ! R3 R(1,4) 2.3996 estimate D2E/DX2 ! ! R4 R(1,6) 2.4107 estimate D2E/DX2 ! ! R5 R(1,7) 2.3678 estimate D2E/DX2 ! ! R6 R(2,3) 2.7533 estimate D2E/DX2 ! ! R7 R(2,5) 2.4076 estimate D2E/DX2 ! ! R8 R(2,6) 2.4334 estimate D2E/DX2 ! ! R9 R(2,8) 2.3902 estimate D2E/DX2 ! ! R10 R(3,4) 2.4386 estimate D2E/DX2 ! ! R11 R(3,5) 2.414 estimate D2E/DX2 ! ! R12 R(3,9) 2.2635 estimate D2E/DX2 ! ! R13 R(3,11) 2.2677 estimate D2E/DX2 ! ! R14 R(3,13) 2.2965 estimate D2E/DX2 ! ! R15 R(3,14) 2.283 estimate D2E/DX2 ! ! R16 R(3,21) 2.2644 estimate D2E/DX2 ! ! R17 R(3,23) 2.2411 estimate D2E/DX2 ! ! R18 R(4,57) 1.9079 estimate D2E/DX2 ! ! R19 R(5,49) 1.9007 estimate D2E/DX2 ! ! R20 R(6,65) 1.9059 estimate D2E/DX2 ! ! R21 R(7,45) 1.8827 estimate D2E/DX2 ! ! R22 R(7,53) 1.8833 estimate D2E/DX2 ! ! R23 R(7,61) 1.8846 estimate D2E/DX2 ! ! R24 R(8,33) 1.8855 estimate D2E/DX2 ! ! R25 R(8,37) 1.8859 estimate D2E/DX2 ! ! R26 R(8,41) 1.8857 estimate D2E/DX2 ! ! R27 R(9,10) 1.0939 estimate D2E/DX2 ! ! R28 R(9,11) 1.4478 estimate D2E/DX2 ! ! R29 R(9,13) 1.4391 estimate D2E/DX2 ! ! R30 R(11,12) 1.0912 estimate D2E/DX2 ! ! R31 R(11,14) 1.443 estimate D2E/DX2 ! ! R32 R(13,15) 1.5162 estimate D2E/DX2 ! ! R33 R(13,23) 1.4514 estimate D2E/DX2 ! ! R34 R(14,19) 1.5262 estimate D2E/DX2 ! ! R35 R(14,21) 1.4475 estimate D2E/DX2 ! ! R36 R(15,16) 1.1058 estimate D2E/DX2 ! ! R37 R(15,17) 1.1069 estimate D2E/DX2 ! ! R38 R(15,18) 1.1081 estimate D2E/DX2 ! ! R39 R(19,20) 1.1125 estimate D2E/DX2 ! ! R40 R(19,25) 1.5566 estimate D2E/DX2 ! ! R41 R(19,29) 1.5448 estimate D2E/DX2 ! ! R42 R(21,22) 1.0966 estimate D2E/DX2 ! ! R43 R(21,23) 1.4385 estimate D2E/DX2 ! ! R44 R(23,24) 1.0947 estimate D2E/DX2 ! ! R45 R(25,26) 1.1058 estimate D2E/DX2 ! ! R46 R(25,27) 1.1044 estimate D2E/DX2 ! ! R47 R(25,28) 1.1071 estimate D2E/DX2 ! ! R48 R(29,30) 1.1076 estimate D2E/DX2 ! ! R49 R(29,31) 1.1036 estimate D2E/DX2 ! ! R50 R(29,32) 1.1062 estimate D2E/DX2 ! ! R51 R(33,34) 1.1056 estimate D2E/DX2 ! ! R52 R(33,35) 1.1031 estimate D2E/DX2 ! ! R53 R(33,36) 1.104 estimate D2E/DX2 ! ! R54 R(37,38) 1.1043 estimate D2E/DX2 ! ! R55 R(37,39) 1.1039 estimate D2E/DX2 ! ! R56 R(37,40) 1.1056 estimate D2E/DX2 ! ! R57 R(41,42) 1.1018 estimate D2E/DX2 ! ! R58 R(41,43) 1.1057 estimate D2E/DX2 ! ! R59 R(41,44) 1.1026 estimate D2E/DX2 ! ! R60 R(45,46) 1.1032 estimate D2E/DX2 ! ! R61 R(45,47) 1.1031 estimate D2E/DX2 ! ! R62 R(45,48) 1.1051 estimate D2E/DX2 ! ! R63 R(49,50) 1.101 estimate D2E/DX2 ! ! R64 R(49,51) 1.1019 estimate D2E/DX2 ! ! R65 R(49,52) 1.1023 estimate D2E/DX2 ! ! R66 R(53,54) 1.1053 estimate D2E/DX2 ! ! R67 R(53,55) 1.1043 estimate D2E/DX2 ! ! R68 R(53,56) 1.1023 estimate D2E/DX2 ! ! R69 R(57,58) 1.1002 estimate D2E/DX2 ! ! R70 R(57,59) 1.1012 estimate D2E/DX2 ! ! R71 R(57,60) 1.1019 estimate D2E/DX2 ! ! R72 R(61,62) 1.1028 estimate D2E/DX2 ! ! R73 R(61,63) 1.1058 estimate D2E/DX2 ! ! R74 R(61,64) 1.1054 estimate D2E/DX2 ! ! R75 R(65,66) 1.1038 estimate D2E/DX2 ! ! R76 R(65,67) 1.101 estimate D2E/DX2 ! ! R77 R(65,68) 1.1018 estimate D2E/DX2 ! ! A1 A(2,1,4) 98.5656 estimate D2E/DX2 ! ! A2 A(2,1,7) 156.3985 estimate D2E/DX2 ! ! A3 A(3,1,6) 100.0589 estimate D2E/DX2 ! ! A4 A(3,1,7) 143.0662 estimate D2E/DX2 ! ! A5 A(4,1,6) 153.3814 estimate D2E/DX2 ! ! A6 A(4,1,7) 96.5387 estimate D2E/DX2 ! ! A7 A(6,1,7) 110.078 estimate D2E/DX2 ! ! A8 A(1,2,5) 99.2438 estimate D2E/DX2 ! ! A9 A(1,2,8) 147.2145 estimate D2E/DX2 ! ! A10 A(3,2,6) 100.0757 estimate D2E/DX2 ! ! A11 A(3,2,8) 151.6929 estimate D2E/DX2 ! ! A12 A(5,2,6) 153.1175 estimate D2E/DX2 ! ! A13 A(5,2,8) 106.9923 estimate D2E/DX2 ! ! A14 A(6,2,8) 99.8799 estimate D2E/DX2 ! ! A15 A(1,3,5) 97.5959 estimate D2E/DX2 ! ! A16 A(1,3,9) 145.6096 estimate D2E/DX2 ! ! A17 A(1,3,11) 149.8931 estimate D2E/DX2 ! ! A18 A(1,3,13) 108.941 estimate D2E/DX2 ! ! A19 A(1,3,14) 113.5424 estimate D2E/DX2 ! ! A20 A(1,3,21) 84.3524 estimate D2E/DX2 ! ! A21 A(1,3,23) 81.6459 estimate D2E/DX2 ! ! A22 A(2,3,4) 96.72 estimate D2E/DX2 ! ! A23 A(2,3,9) 108.173 estimate D2E/DX2 ! ! A24 A(2,3,11) 144.7723 estimate D2E/DX2 ! ! A25 A(2,3,13) 85.6567 estimate D2E/DX2 ! ! A26 A(2,3,14) 160.1021 estimate D2E/DX2 ! ! A27 A(2,3,21) 124.0257 estimate D2E/DX2 ! ! A28 A(2,3,23) 92.712 estimate D2E/DX2 ! ! A29 A(4,3,5) 91.0923 estimate D2E/DX2 ! ! A30 A(4,3,9) 154.5036 estimate D2E/DX2 ! ! A31 A(4,3,11) 117.2825 estimate D2E/DX2 ! ! A32 A(4,3,13) 156.0776 estimate D2E/DX2 ! ! A33 A(4,3,14) 91.5074 estimate D2E/DX2 ! ! A34 A(4,3,21) 92.6833 estimate D2E/DX2 ! ! A35 A(4,3,23) 118.8231 estimate D2E/DX2 ! ! A36 A(5,3,9) 98.541 estimate D2E/DX2 ! ! A37 A(5,3,11) 111.9873 estimate D2E/DX2 ! ! A38 A(5,3,13) 109.36 estimate D2E/DX2 ! ! A39 A(5,3,14) 143.1221 estimate D2E/DX2 ! ! A40 A(5,3,23) 139.7034 estimate D2E/DX2 ! ! A41 A(9,3,14) 66.7796 estimate D2E/DX2 ! ! A42 A(9,3,21) 78.1421 estimate D2E/DX2 ! ! A43 A(9,3,23) 66.5098 estimate D2E/DX2 ! ! A44 A(11,3,13) 67.2219 estimate D2E/DX2 ! ! A45 A(11,3,21) 66.452 estimate D2E/DX2 ! ! A46 A(11,3,23) 79.355 estimate D2E/DX2 ! ! A47 A(13,3,14) 79.6406 estimate D2E/DX2 ! ! A48 A(13,3,21) 66.8828 estimate D2E/DX2 ! ! A49 A(14,3,23) 67.4928 estimate D2E/DX2 ! ! A50 A(1,4,57) 99.0122 estimate D2E/DX2 ! ! A51 A(3,4,57) 112.3612 estimate D2E/DX2 ! ! A52 A(2,5,49) 107.457 estimate D2E/DX2 ! ! A53 A(3,5,49) 107.8539 estimate D2E/DX2 ! ! A54 A(1,6,65) 104.7501 estimate D2E/DX2 ! ! A55 A(2,6,65) 104.2095 estimate D2E/DX2 ! ! A56 A(1,7,45) 120.8796 estimate D2E/DX2 ! ! A57 A(1,7,53) 115.3801 estimate D2E/DX2 ! ! A58 A(1,7,61) 109.0764 estimate D2E/DX2 ! ! A59 A(45,7,53) 103.6922 estimate D2E/DX2 ! ! A60 A(45,7,61) 103.8821 estimate D2E/DX2 ! ! A61 A(53,7,61) 101.7551 estimate D2E/DX2 ! ! A62 A(2,8,33) 118.1458 estimate D2E/DX2 ! ! A63 A(2,8,37) 111.9781 estimate D2E/DX2 ! ! A64 A(2,8,41) 118.4778 estimate D2E/DX2 ! ! A65 A(33,8,37) 101.7409 estimate D2E/DX2 ! ! A66 A(33,8,41) 101.6378 estimate D2E/DX2 ! ! A67 A(37,8,41) 102.4479 estimate D2E/DX2 ! ! A68 A(3,9,10) 126.7414 estimate D2E/DX2 ! ! A69 A(10,9,11) 119.1315 estimate D2E/DX2 ! ! A70 A(10,9,13) 118.6714 estimate D2E/DX2 ! ! A71 A(11,9,13) 122.1378 estimate D2E/DX2 ! ! A72 A(3,11,12) 127.7239 estimate D2E/DX2 ! ! A73 A(9,11,12) 119.8111 estimate D2E/DX2 ! ! A74 A(9,11,14) 119.8909 estimate D2E/DX2 ! ! A75 A(12,11,14) 120.2831 estimate D2E/DX2 ! ! A76 A(3,13,15) 129.8782 estimate D2E/DX2 ! ! A77 A(9,13,15) 121.9185 estimate D2E/DX2 ! ! A78 A(9,13,23) 117.43 estimate D2E/DX2 ! ! A79 A(15,13,23) 120.6198 estimate D2E/DX2 ! ! A80 A(3,14,19) 128.5753 estimate D2E/DX2 ! ! A81 A(11,14,19) 122.8359 estimate D2E/DX2 ! ! A82 A(11,14,21) 118.4355 estimate D2E/DX2 ! ! A83 A(19,14,21) 118.7115 estimate D2E/DX2 ! ! A84 A(13,15,16) 110.5316 estimate D2E/DX2 ! ! A85 A(13,15,17) 110.4541 estimate D2E/DX2 ! ! A86 A(13,15,18) 111.2683 estimate D2E/DX2 ! ! A87 A(16,15,17) 108.4659 estimate D2E/DX2 ! ! A88 A(16,15,18) 108.1321 estimate D2E/DX2 ! ! A89 A(17,15,18) 107.887 estimate D2E/DX2 ! ! A90 A(14,19,20) 106.8366 estimate D2E/DX2 ! ! A91 A(14,19,25) 108.1471 estimate D2E/DX2 ! ! A92 A(14,19,29) 113.5094 estimate D2E/DX2 ! ! A93 A(20,19,25) 108.7706 estimate D2E/DX2 ! ! A94 A(20,19,29) 108.6783 estimate D2E/DX2 ! ! A95 A(25,19,29) 110.7387 estimate D2E/DX2 ! ! A96 A(3,21,22) 124.8775 estimate D2E/DX2 ! ! A97 A(14,21,22) 118.839 estimate D2E/DX2 ! ! A98 A(14,21,23) 121.1315 estimate D2E/DX2 ! ! A99 A(22,21,23) 119.6991 estimate D2E/DX2 ! ! A100 A(3,23,24) 125.718 estimate D2E/DX2 ! ! A101 A(13,23,21) 120.8678 estimate D2E/DX2 ! ! A102 A(13,23,24) 119.1315 estimate D2E/DX2 ! ! A103 A(21,23,24) 119.9909 estimate D2E/DX2 ! ! A104 A(19,25,26) 111.6011 estimate D2E/DX2 ! ! A105 A(19,25,27) 110.1153 estimate D2E/DX2 ! ! A106 A(19,25,28) 109.992 estimate D2E/DX2 ! ! A107 A(26,25,27) 108.5649 estimate D2E/DX2 ! ! A108 A(26,25,28) 108.2609 estimate D2E/DX2 ! ! A109 A(27,25,28) 108.2187 estimate D2E/DX2 ! ! A110 A(19,29,30) 110.9778 estimate D2E/DX2 ! ! A111 A(19,29,31) 109.7699 estimate D2E/DX2 ! ! A112 A(19,29,32) 111.2966 estimate D2E/DX2 ! ! A113 A(30,29,31) 107.2541 estimate D2E/DX2 ! ! A114 A(30,29,32) 108.8485 estimate D2E/DX2 ! ! A115 A(31,29,32) 108.5769 estimate D2E/DX2 ! ! A116 A(8,33,34) 110.027 estimate D2E/DX2 ! ! A117 A(8,33,35) 109.6526 estimate D2E/DX2 ! ! A118 A(8,33,36) 109.5758 estimate D2E/DX2 ! ! A119 A(34,33,35) 109.4424 estimate D2E/DX2 ! ! A120 A(34,33,36) 109.1515 estimate D2E/DX2 ! ! A121 A(35,33,36) 108.9716 estimate D2E/DX2 ! ! A122 A(8,37,38) 109.183 estimate D2E/DX2 ! ! A123 A(8,37,39) 109.5461 estimate D2E/DX2 ! ! A124 A(8,37,40) 110.7049 estimate D2E/DX2 ! ! A125 A(38,37,39) 108.1752 estimate D2E/DX2 ! ! A126 A(38,37,40) 109.4963 estimate D2E/DX2 ! ! A127 A(39,37,40) 109.6909 estimate D2E/DX2 ! ! A128 A(8,41,42) 109.668 estimate D2E/DX2 ! ! A129 A(8,41,43) 109.7211 estimate D2E/DX2 ! ! A130 A(8,41,44) 109.9264 estimate D2E/DX2 ! ! A131 A(42,41,43) 109.4404 estimate D2E/DX2 ! ! A132 A(42,41,44) 108.8046 estimate D2E/DX2 ! ! A133 A(43,41,44) 109.2616 estimate D2E/DX2 ! ! A134 A(7,45,46) 109.3773 estimate D2E/DX2 ! ! A135 A(7,45,47) 109.3694 estimate D2E/DX2 ! ! A136 A(7,45,48) 110.4489 estimate D2E/DX2 ! ! A137 A(46,45,47) 108.9061 estimate D2E/DX2 ! ! A138 A(46,45,48) 109.1274 estimate D2E/DX2 ! ! A139 A(47,45,48) 109.5873 estimate D2E/DX2 ! ! A140 A(5,49,50) 107.9524 estimate D2E/DX2 ! ! A141 A(5,49,51) 108.006 estimate D2E/DX2 ! ! A142 A(5,49,52) 109.8351 estimate D2E/DX2 ! ! A143 A(50,49,51) 109.8622 estimate D2E/DX2 ! ! A144 A(50,49,52) 110.4376 estimate D2E/DX2 ! ! A145 A(51,49,52) 110.6737 estimate D2E/DX2 ! ! A146 A(7,53,54) 110.45 estimate D2E/DX2 ! ! A147 A(7,53,55) 108.3662 estimate D2E/DX2 ! ! A148 A(7,53,56) 110.2136 estimate D2E/DX2 ! ! A149 A(54,53,55) 109.3589 estimate D2E/DX2 ! ! A150 A(54,53,56) 109.4567 estimate D2E/DX2 ! ! A151 A(55,53,56) 108.9653 estimate D2E/DX2 ! ! A152 A(4,57,58) 108.276 estimate D2E/DX2 ! ! A153 A(4,57,59) 109.201 estimate D2E/DX2 ! ! A154 A(4,57,60) 106.84 estimate D2E/DX2 ! ! A155 A(58,57,59) 110.5328 estimate D2E/DX2 ! ! A156 A(58,57,60) 110.8746 estimate D2E/DX2 ! ! A157 A(59,57,60) 110.9945 estimate D2E/DX2 ! ! A158 A(7,61,62) 109.7893 estimate D2E/DX2 ! ! A159 A(7,61,63) 108.1328 estimate D2E/DX2 ! ! A160 A(7,61,64) 110.9318 estimate D2E/DX2 ! ! A161 A(62,61,63) 109.0448 estimate D2E/DX2 ! ! A162 A(62,61,64) 109.3972 estimate D2E/DX2 ! ! A163 A(63,61,64) 109.5118 estimate D2E/DX2 ! ! A164 A(6,65,66) 108.2836 estimate D2E/DX2 ! ! A165 A(6,65,67) 109.2713 estimate D2E/DX2 ! ! A166 A(6,65,68) 108.0323 estimate D2E/DX2 ! ! A167 A(66,65,67) 110.8008 estimate D2E/DX2 ! ! A168 A(66,65,68) 109.4994 estimate D2E/DX2 ! ! A169 A(67,65,68) 110.8729 estimate D2E/DX2 ! ! A170 L(5,3,21,1,-1) 181.9483 estimate D2E/DX2 ! ! A171 L(5,3,21,1,-2) 176.7263 estimate D2E/DX2 ! ! D1 D(4,1,2,5) 0.5644 estimate D2E/DX2 ! ! D2 D(4,1,2,8) -142.5154 estimate D2E/DX2 ! ! D3 D(7,1,2,5) 129.7892 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -13.2907 estimate D2E/DX2 ! ! D5 D(6,1,3,5) 82.1884 estimate D2E/DX2 ! ! D6 D(6,1,3,9) -35.2052 estimate D2E/DX2 ! ! D7 D(6,1,3,11) -108.3949 estimate D2E/DX2 ! ! D8 D(6,1,3,13) -31.349 estimate D2E/DX2 ! ! D9 D(6,1,3,14) -118.0321 estimate D2E/DX2 ! ! D10 D(6,1,3,21) -94.5379 estimate D2E/DX2 ! ! D11 D(6,1,3,23) -57.111 estimate D2E/DX2 ! ! D12 D(7,1,3,5) -133.105 estimate D2E/DX2 ! ! D13 D(7,1,3,9) 109.5013 estimate D2E/DX2 ! ! D14 D(7,1,3,11) 36.3117 estimate D2E/DX2 ! ! D15 D(7,1,3,13) 113.3575 estimate D2E/DX2 ! ! D16 D(7,1,3,14) 26.6745 estimate D2E/DX2 ! ! D17 D(7,1,3,21) 50.1687 estimate D2E/DX2 ! ! D18 D(7,1,3,23) 87.5955 estimate D2E/DX2 ! ! D19 D(2,1,4,57) 66.0696 estimate D2E/DX2 ! ! D20 D(6,1,4,57) 83.5796 estimate D2E/DX2 ! ! D21 D(7,1,4,57) -95.7393 estimate D2E/DX2 ! ! D22 D(3,1,6,65) -143.0797 estimate D2E/DX2 ! ! D23 D(4,1,6,65) -120.666 estimate D2E/DX2 ! ! D24 D(7,1,6,65) 58.6136 estimate D2E/DX2 ! ! D25 D(2,1,7,45) 42.0008 estimate D2E/DX2 ! ! D26 D(2,1,7,53) -84.0827 estimate D2E/DX2 ! ! D27 D(2,1,7,61) 162.1729 estimate D2E/DX2 ! ! D28 D(3,1,7,45) -150.8434 estimate D2E/DX2 ! ! D29 D(3,1,7,53) 83.073 estimate D2E/DX2 ! ! D30 D(3,1,7,61) -30.6714 estimate D2E/DX2 ! ! D31 D(4,1,7,45) 171.5529 estimate D2E/DX2 ! ! D32 D(4,1,7,53) 45.4694 estimate D2E/DX2 ! ! D33 D(4,1,7,61) -68.275 estimate D2E/DX2 ! ! D34 D(6,1,7,45) -8.1222 estimate D2E/DX2 ! ! D35 D(6,1,7,53) -134.2057 estimate D2E/DX2 ! ! D36 D(6,1,7,61) 112.0499 estimate D2E/DX2 ! ! D37 D(6,2,3,4) -81.6024 estimate D2E/DX2 ! ! D38 D(6,2,3,9) 103.9853 estimate D2E/DX2 ! ! D39 D(6,2,3,11) 113.1556 estimate D2E/DX2 ! ! D40 D(6,2,3,13) 74.4788 estimate D2E/DX2 ! ! D41 D(6,2,3,14) 32.1857 estimate D2E/DX2 ! ! D42 D(6,2,3,21) 16.2389 estimate D2E/DX2 ! ! D43 D(6,2,3,23) 37.8413 estimate D2E/DX2 ! ! D44 D(8,2,3,4) 144.1777 estimate D2E/DX2 ! ! D45 D(8,2,3,9) -30.2347 estimate D2E/DX2 ! ! D46 D(8,2,3,11) -21.0644 estimate D2E/DX2 ! ! D47 D(8,2,3,13) -59.7412 estimate D2E/DX2 ! ! D48 D(8,2,3,14) -102.0342 estimate D2E/DX2 ! ! D49 D(8,2,3,21) -117.9811 estimate D2E/DX2 ! ! D50 D(8,2,3,23) -96.3787 estimate D2E/DX2 ! ! D51 D(1,2,5,49) 147.6896 estimate D2E/DX2 ! ! D52 D(6,2,5,49) 129.447 estimate D2E/DX2 ! ! D53 D(8,2,5,49) -52.1948 estimate D2E/DX2 ! ! D54 D(3,2,6,65) 144.2883 estimate D2E/DX2 ! ! D55 D(5,2,6,65) 122.5154 estimate D2E/DX2 ! ! D56 D(8,2,6,65) -55.8909 estimate D2E/DX2 ! ! D57 D(1,2,8,33) 165.1859 estimate D2E/DX2 ! ! D58 D(1,2,8,37) -77.1188 estimate D2E/DX2 ! ! D59 D(1,2,8,41) 41.7866 estimate D2E/DX2 ! ! D60 D(3,2,8,33) -22.9986 estimate D2E/DX2 ! ! D61 D(3,2,8,37) 94.6966 estimate D2E/DX2 ! ! D62 D(3,2,8,41) -146.3979 estimate D2E/DX2 ! ! D63 D(5,2,8,33) 23.4995 estimate D2E/DX2 ! ! D64 D(5,2,8,37) 141.1947 estimate D2E/DX2 ! ! D65 D(5,2,8,41) -99.8998 estimate D2E/DX2 ! ! D66 D(6,2,8,33) -157.2539 estimate D2E/DX2 ! ! D67 D(6,2,8,37) -39.5587 estimate D2E/DX2 ! ! D68 D(6,2,8,41) 79.3467 estimate D2E/DX2 ! ! D69 D(2,3,4,57) -48.1128 estimate D2E/DX2 ! ! D70 D(5,3,4,57) 6.8286 estimate D2E/DX2 ! ! D71 D(9,3,4,57) 119.4766 estimate D2E/DX2 ! ! D72 D(11,3,4,57) 122.3708 estimate D2E/DX2 ! ! D73 D(13,3,4,57) -142.5608 estimate D2E/DX2 ! ! D74 D(14,3,4,57) 150.0391 estimate D2E/DX2 ! ! D75 D(21,3,4,57) -172.8335 estimate D2E/DX2 ! ! D76 D(23,3,4,57) -144.9598 estimate D2E/DX2 ! ! D77 D(1,3,5,49) -145.7925 estimate D2E/DX2 ! ! D78 D(4,3,5,49) 160.0499 estimate D2E/DX2 ! ! D79 D(9,3,5,49) 3.7355 estimate D2E/DX2 ! ! D80 D(11,3,5,49) 39.9095 estimate D2E/DX2 ! ! D81 D(13,3,5,49) -32.5919 estimate D2E/DX2 ! ! D82 D(14,3,5,49) 66.0786 estimate D2E/DX2 ! ! D83 D(23,3,5,49) -59.7703 estimate D2E/DX2 ! ! D84 D(49,5,21,22) -174.8164 estimate D2E/DX2 ! ! D85 D(1,3,9,10) 119.4439 estimate D2E/DX2 ! ! D86 D(2,3,9,10) 58.2466 estimate D2E/DX2 ! ! D87 D(4,3,9,10) -108.7714 estimate D2E/DX2 ! ! D88 D(5,3,9,10) 2.3103 estimate D2E/DX2 ! ! D89 D(14,3,9,10) -142.3518 estimate D2E/DX2 ! ! D90 D(21,3,9,10) -179.5545 estimate D2E/DX2 ! ! D91 D(23,3,9,10) 143.177 estimate D2E/DX2 ! ! D92 D(1,3,11,12) -129.6195 estimate D2E/DX2 ! ! D93 D(2,3,11,12) 99.1418 estimate D2E/DX2 ! ! D94 D(4,3,11,12) -64.3202 estimate D2E/DX2 ! ! D95 D(5,3,11,12) 39.0579 estimate D2E/DX2 ! ! D96 D(13,3,11,12) 141.6611 estimate D2E/DX2 ! ! D97 D(21,3,11,12) -144.6888 estimate D2E/DX2 ! ! D98 D(23,3,11,12) 178.6142 estimate D2E/DX2 ! ! D99 D(1,3,13,15) 67.9564 estimate D2E/DX2 ! ! D100 D(2,3,13,15) 12.923 estimate D2E/DX2 ! ! D101 D(4,3,13,15) 109.7109 estimate D2E/DX2 ! ! D102 D(5,3,13,15) -37.6312 estimate D2E/DX2 ! ! D103 D(11,3,13,15) -144.0624 estimate D2E/DX2 ! ! D104 D(14,3,13,15) 179.4598 estimate D2E/DX2 ! ! D105 D(21,3,13,15) 142.9085 estimate D2E/DX2 ! ! D106 D(1,3,14,19) -70.7549 estimate D2E/DX2 ! ! D107 D(2,3,14,19) -134.0235 estimate D2E/DX2 ! ! D108 D(4,3,14,19) -19.4009 estimate D2E/DX2 ! ! D109 D(5,3,14,19) 74.4323 estimate D2E/DX2 ! ! D110 D(9,3,14,19) 146.8205 estimate D2E/DX2 ! ! D111 D(13,3,14,19) -177.0323 estimate D2E/DX2 ! ! D112 D(23,3,14,19) -140.1403 estimate D2E/DX2 ! ! D113 D(1,3,21,22) -29.5794 estimate D2E/DX2 ! ! D114 D(2,3,21,22) -75.7658 estimate D2E/DX2 ! ! D115 D(4,3,21,22) 24.1958 estimate D2E/DX2 ! ! D116 D(9,3,21,22) -179.8155 estimate D2E/DX2 ! ! D117 D(11,3,21,22) 142.8904 estimate D2E/DX2 ! ! D118 D(13,3,21,22) -142.9621 estimate D2E/DX2 ! ! D119 D(1,3,23,24) 22.9549 estimate D2E/DX2 ! ! D120 D(2,3,23,24) -35.107 estimate D2E/DX2 ! ! D121 D(4,3,23,24) 64.0872 estimate D2E/DX2 ! ! D122 D(5,3,23,24) -68.9592 estimate D2E/DX2 ! ! D123 D(9,3,23,24) -143.7616 estimate D2E/DX2 ! ! D124 D(11,3,23,24) 179.4867 estimate D2E/DX2 ! ! D125 D(14,3,23,24) 142.8124 estimate D2E/DX2 ! ! D126 D(1,4,57,58) -146.5269 estimate D2E/DX2 ! ! D127 D(1,4,57,59) -26.1193 estimate D2E/DX2 ! ! D128 D(1,4,57,60) 93.9992 estimate D2E/DX2 ! ! D129 D(3,4,57,58) -74.5579 estimate D2E/DX2 ! ! D130 D(3,4,57,59) 45.8496 estimate D2E/DX2 ! ! D131 D(3,4,57,60) 165.9682 estimate D2E/DX2 ! ! D132 D(2,5,49,50) 99.3493 estimate D2E/DX2 ! ! D133 D(2,5,49,51) -141.9096 estimate D2E/DX2 ! ! D134 D(2,5,49,52) -21.1202 estimate D2E/DX2 ! ! D135 D(3,5,49,50) 172.9823 estimate D2E/DX2 ! ! D136 D(3,5,49,51) -68.2766 estimate D2E/DX2 ! ! D137 D(3,5,49,52) 52.5127 estimate D2E/DX2 ! ! D138 D(1,6,65,66) 156.949 estimate D2E/DX2 ! ! D139 D(1,6,65,67) 36.1705 estimate D2E/DX2 ! ! D140 D(1,6,65,68) -84.5442 estimate D2E/DX2 ! ! D141 D(2,6,65,66) 86.0726 estimate D2E/DX2 ! ! D142 D(2,6,65,67) -34.706 estimate D2E/DX2 ! ! D143 D(2,6,65,68) -155.4206 estimate D2E/DX2 ! ! D144 D(1,7,45,46) -68.412 estimate D2E/DX2 ! ! D145 D(1,7,45,47) 50.7793 estimate D2E/DX2 ! ! D146 D(1,7,45,48) 171.4657 estimate D2E/DX2 ! ! D147 D(53,7,45,46) 62.8662 estimate D2E/DX2 ! ! D148 D(53,7,45,47) -177.9425 estimate D2E/DX2 ! ! D149 D(53,7,45,48) -57.2562 estimate D2E/DX2 ! ! D150 D(61,7,45,46) 168.9003 estimate D2E/DX2 ! ! D151 D(61,7,45,47) -71.9085 estimate D2E/DX2 ! ! D152 D(61,7,45,48) 48.7779 estimate D2E/DX2 ! ! D153 D(1,7,53,54) -176.9277 estimate D2E/DX2 ! ! D154 D(1,7,53,55) -57.1544 estimate D2E/DX2 ! ! D155 D(1,7,53,56) 61.9994 estimate D2E/DX2 ! ! D156 D(45,7,53,54) 48.6244 estimate D2E/DX2 ! ! D157 D(45,7,53,55) 168.3977 estimate D2E/DX2 ! ! D158 D(45,7,53,56) -72.4485 estimate D2E/DX2 ! ! D159 D(61,7,53,54) -59.0093 estimate D2E/DX2 ! ! D160 D(61,7,53,55) 60.7641 estimate D2E/DX2 ! ! D161 D(61,7,53,56) 179.9178 estimate D2E/DX2 ! ! D162 D(1,7,61,62) -65.1095 estimate D2E/DX2 ! ! D163 D(1,7,61,63) 53.7552 estimate D2E/DX2 ! ! D164 D(1,7,61,64) 173.8579 estimate D2E/DX2 ! ! D165 D(45,7,61,62) 65.0461 estimate D2E/DX2 ! ! D166 D(45,7,61,63) -176.0892 estimate D2E/DX2 ! ! D167 D(45,7,61,64) -55.9865 estimate D2E/DX2 ! ! D168 D(53,7,61,62) 172.5325 estimate D2E/DX2 ! ! D169 D(53,7,61,63) -68.6028 estimate D2E/DX2 ! ! D170 D(53,7,61,64) 51.4999 estimate D2E/DX2 ! ! D171 D(2,8,33,34) 178.0743 estimate D2E/DX2 ! ! D172 D(2,8,33,35) -61.5035 estimate D2E/DX2 ! ! D173 D(2,8,33,36) 58.0595 estimate D2E/DX2 ! ! D174 D(37,8,33,34) 55.0702 estimate D2E/DX2 ! ! D175 D(37,8,33,35) 175.4924 estimate D2E/DX2 ! ! D176 D(37,8,33,36) -64.9447 estimate D2E/DX2 ! ! D177 D(41,8,33,34) -50.4503 estimate D2E/DX2 ! ! D178 D(41,8,33,35) 69.9719 estimate D2E/DX2 ! ! D179 D(41,8,33,36) -170.4652 estimate D2E/DX2 ! ! D180 D(2,8,37,38) -57.8931 estimate D2E/DX2 ! ! D181 D(2,8,37,39) 60.3995 estimate D2E/DX2 ! ! D182 D(2,8,37,40) -178.5078 estimate D2E/DX2 ! ! D183 D(33,8,37,38) 69.2231 estimate D2E/DX2 ! ! D184 D(33,8,37,39) -172.4843 estimate D2E/DX2 ! ! D185 D(33,8,37,40) -51.3916 estimate D2E/DX2 ! ! D186 D(41,8,37,38) 174.1076 estimate D2E/DX2 ! ! D187 D(41,8,37,39) -67.5998 estimate D2E/DX2 ! ! D188 D(41,8,37,40) 53.4929 estimate D2E/DX2 ! ! D189 D(2,8,41,42) 63.9434 estimate D2E/DX2 ! ! D190 D(2,8,41,43) -175.8185 estimate D2E/DX2 ! ! D191 D(2,8,41,44) -55.6395 estimate D2E/DX2 ! ! D192 D(33,8,41,42) -67.3289 estimate D2E/DX2 ! ! D193 D(33,8,41,43) 52.9092 estimate D2E/DX2 ! ! D194 D(33,8,41,44) 173.0882 estimate D2E/DX2 ! ! D195 D(37,8,41,42) -172.2934 estimate D2E/DX2 ! ! D196 D(37,8,41,43) -52.0553 estimate D2E/DX2 ! ! D197 D(37,8,41,44) 68.1237 estimate D2E/DX2 ! ! D198 D(10,9,11,12) -0.962 estimate D2E/DX2 ! ! D199 D(10,9,11,14) 177.6335 estimate D2E/DX2 ! ! D200 D(13,9,11,12) -178.1247 estimate D2E/DX2 ! ! D201 D(13,9,11,14) 0.4707 estimate D2E/DX2 ! ! D202 D(10,9,13,15) 2.42 estimate D2E/DX2 ! ! D203 D(10,9,13,23) -175.5428 estimate D2E/DX2 ! ! D204 D(11,9,13,15) 179.5952 estimate D2E/DX2 ! ! D205 D(11,9,13,23) 1.6325 estimate D2E/DX2 ! ! D206 D(9,11,14,19) -179.0208 estimate D2E/DX2 ! ! D207 D(9,11,14,21) -0.5442 estimate D2E/DX2 ! ! D208 D(12,11,14,19) -0.4321 estimate D2E/DX2 ! ! D209 D(12,11,14,21) 178.0445 estimate D2E/DX2 ! ! D210 D(3,13,15,16) -65.4797 estimate D2E/DX2 ! ! D211 D(3,13,15,17) 174.4762 estimate D2E/DX2 ! ! D212 D(3,13,15,18) 54.6781 estimate D2E/DX2 ! ! D213 D(9,13,15,16) -155.733 estimate D2E/DX2 ! ! D214 D(9,13,15,17) 84.2229 estimate D2E/DX2 ! ! D215 D(9,13,15,18) -35.5752 estimate D2E/DX2 ! ! D216 D(23,13,15,16) 22.1657 estimate D2E/DX2 ! ! D217 D(23,13,15,17) -97.8784 estimate D2E/DX2 ! ! D218 D(23,13,15,18) 142.3236 estimate D2E/DX2 ! ! D219 D(9,13,23,21) -3.7091 estimate D2E/DX2 ! ! D220 D(9,13,23,24) 175.155 estimate D2E/DX2 ! ! D221 D(15,13,23,21) 178.3003 estimate D2E/DX2 ! ! D222 D(15,13,23,24) -2.8355 estimate D2E/DX2 ! ! D223 D(3,14,19,20) 55.0771 estimate D2E/DX2 ! ! D224 D(3,14,19,25) 172.0117 estimate D2E/DX2 ! ! D225 D(3,14,19,29) -64.6931 estimate D2E/DX2 ! ! D226 D(11,14,19,20) 146.0784 estimate D2E/DX2 ! ! D227 D(11,14,19,25) -96.987 estimate D2E/DX2 ! ! D228 D(11,14,19,29) 26.3082 estimate D2E/DX2 ! ! D229 D(21,14,19,20) -32.3942 estimate D2E/DX2 ! ! D230 D(21,14,19,25) 84.5404 estimate D2E/DX2 ! ! D231 D(21,14,19,29) -152.1644 estimate D2E/DX2 ! ! D232 D(11,14,21,22) -174.921 estimate D2E/DX2 ! ! D233 D(11,14,21,23) -1.5415 estimate D2E/DX2 ! ! D234 D(19,14,21,22) 3.6196 estimate D2E/DX2 ! ! D235 D(19,14,21,23) 176.9991 estimate D2E/DX2 ! ! D236 D(14,19,25,26) -56.9529 estimate D2E/DX2 ! ! D237 D(14,19,25,27) -177.596 estimate D2E/DX2 ! ! D238 D(14,19,25,28) 63.2242 estimate D2E/DX2 ! ! D239 D(20,19,25,26) 58.7253 estimate D2E/DX2 ! ! D240 D(20,19,25,27) -61.9177 estimate D2E/DX2 ! ! D241 D(20,19,25,28) 178.9025 estimate D2E/DX2 ! ! D242 D(29,19,25,26) 178.0896 estimate D2E/DX2 ! ! D243 D(29,19,25,27) 57.4466 estimate D2E/DX2 ! ! D244 D(29,19,25,28) -61.7332 estimate D2E/DX2 ! ! D245 D(14,19,29,30) -69.685 estimate D2E/DX2 ! ! D246 D(14,19,29,31) 171.9313 estimate D2E/DX2 ! ! D247 D(14,19,29,32) 51.7025 estimate D2E/DX2 ! ! D248 D(20,19,29,30) 171.5982 estimate D2E/DX2 ! ! D249 D(20,19,29,31) 53.2145 estimate D2E/DX2 ! ! D250 D(20,19,29,32) -67.0143 estimate D2E/DX2 ! ! D251 D(25,19,29,30) 52.1784 estimate D2E/DX2 ! ! D252 D(25,19,29,31) -66.2054 estimate D2E/DX2 ! ! D253 D(25,19,29,32) 173.5658 estimate D2E/DX2 ! ! D254 D(14,21,23,13) 3.7543 estimate D2E/DX2 ! ! D255 D(14,21,23,24) -175.1002 estimate D2E/DX2 ! ! D256 D(22,21,23,13) 177.0776 estimate D2E/DX2 ! ! D257 D(22,21,23,24) -1.7769 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 408 maximum allowed number of steps= 408. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C19H41P2Pd2RuS3(1+) Framework group C1[X(C19H41P2Pd2RuS3)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 46 0 -0.521599 1.455855 -0.027129 2 46 0 1.691758 -0.115092 0.145314 3 44 0 -0.790914 -1.303652 0.079129 4 16 0 -1.909973 0.291141 1.545797 5 16 0 0.899209 -1.725093 1.750426 6 16 0 1.369013 1.637538 -1.511722 7 15 0 -1.751776 3.478962 -0.026246 8 15 0 4.079232 -0.228204 0.162947 9 6 0 -0.614454 -3.243367 -1.073996 10 1 0 0.042520 -4.086134 -0.840235 11 6 0 -1.929291 -3.186217 -0.470686 12 1 0 -2.256189 -3.987042 0.194523 13 6 0 -0.117280 -2.196158 -1.926755 14 6 0 -2.789698 -2.056518 -0.727149 15 6 0 1.264106 -2.256891 -2.548784 16 1 0 1.627530 -1.239887 -2.786337 17 1 0 1.241512 -2.848494 -3.484057 18 1 0 1.993198 -2.732189 -1.862957 19 6 0 -4.178356 -1.916890 -0.109593 20 1 0 -4.344200 -0.831341 0.068352 21 6 0 -2.298955 -0.996368 -1.581885 22 1 0 -2.911929 -0.096755 -1.713758 23 6 0 -0.973760 -1.043832 -2.139365 24 1 0 -0.592458 -0.195797 -2.717050 25 6 0 -5.223474 -2.419671 -1.147854 26 1 0 -5.146517 -1.867712 -2.102928 27 1 0 -6.245742 -2.292690 -0.749750 28 1 0 -5.063854 -3.495477 -1.355065 29 6 0 -4.334705 -2.667587 1.231430 30 1 0 -4.326352 -3.764085 1.075359 31 1 0 -5.303645 -2.409968 1.692684 32 1 0 -3.526157 -2.400964 1.937781 33 6 0 4.889771 -1.821750 0.762006 34 1 0 5.989441 -1.740514 0.681921 35 1 0 4.610884 -2.007477 1.812979 36 1 0 4.543154 -2.668128 0.143761 37 6 0 4.806832 -0.054863 -1.568253 38 1 0 4.395316 -0.848904 -2.215976 39 1 0 4.517578 0.921478 -1.994370 40 1 0 5.909022 -0.136757 -1.539035 41 6 0 5.033865 1.073722 1.137293 42 1 0 4.797543 0.981659 2.209550 43 1 0 6.119833 0.930894 0.986217 44 1 0 4.748715 2.082619 0.795843 45 6 0 -1.093967 5.010244 -0.902137 46 1 0 -0.205724 5.385363 -0.366043 47 1 0 -0.804013 4.745817 -1.933044 48 1 0 -1.864142 5.802422 -0.925538 49 6 0 1.720659 -3.389643 1.341670 50 1 0 2.573858 -3.523802 2.024569 51 1 0 0.978070 -4.186206 1.509365 52 1 0 2.062557 -3.390671 0.293697 53 6 0 -2.253117 4.118102 1.672835 54 1 0 -2.867358 5.031876 1.575904 55 1 0 -2.841813 3.333381 2.180007 56 1 0 -1.357445 4.340016 2.275791 57 6 0 -0.914543 0.636792 3.136325 58 1 0 -1.011801 -0.234944 3.800518 59 1 0 0.141324 0.806004 2.873189 60 1 0 -1.354687 1.534449 3.599629 61 6 0 -3.428042 3.180907 -0.834305 62 1 0 -3.289544 2.925313 -1.898149 63 1 0 -3.912186 2.330699 -0.319009 64 1 0 -4.070667 4.076553 -0.752582 65 6 0 2.375307 3.109339 -0.838070 66 1 0 3.419300 3.000227 -1.179452 67 1 0 2.321908 3.113072 0.261672 68 1 0 1.946821 4.034850 -1.255064 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1323538 0.1043619 0.0737803 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 46 18 F and up 2 13.2700000 -31.92955431 0.00000000 2 6.6300000 -5.39821694 0.00000000 S - F 2 12.4300000 240.22904033 0.00000000 2 6.1707594 35.17194347 0.00000000 2 13.2700000 31.92955431 0.00000000 2 6.6300000 5.39821694 0.00000000 P - F 2 11.0800000 170.41727605 0.00000000 2 5.8295541 28.47213287 0.00000000 2 13.2700000 31.92955431 0.00000000 2 6.6300000 5.39821694 0.00000000 D - F 2 9.5100000 69.01384488 0.00000000 2 4.1397811 11.75086158 0.00000000 2 13.2700000 31.92955431 0.00000000 2 6.6300000 5.39821694 0.00000000 2 46 18 F and up 2 13.2700000 -31.92955431 0.00000000 2 6.6300000 -5.39821694 0.00000000 S - F 2 12.4300000 240.22904033 0.00000000 2 6.1707594 35.17194347 0.00000000 2 13.2700000 31.92955431 0.00000000 2 6.6300000 5.39821694 0.00000000 P - F 2 11.0800000 170.41727605 0.00000000 2 5.8295541 28.47213287 0.00000000 2 13.2700000 31.92955431 0.00000000 2 6.6300000 5.39821694 0.00000000 D - F 2 9.5100000 69.01384488 0.00000000 2 4.1397811 11.75086158 0.00000000 2 13.2700000 31.92955431 0.00000000 2 6.6300000 5.39821694 0.00000000 3 44 16 F and up 2 11.3600000 -28.34061627 0.00000000 2 5.6800000 -4.94462923 0.00000000 S - F 2 11.1052693 209.82297122 0.00000000 2 5.4147454 30.65472642 0.00000000 2 11.3600000 28.34061627 0.00000000 2 5.6800000 4.94462923 0.00000000 P - F 2 9.7712707 146.33618228 0.00000000 2 5.0739908 24.12787723 0.00000000 2 11.3600000 28.34061627 0.00000000 2 5.6800000 4.94462923 0.00000000 D - F 2 7.6714231 67.51589667 0.00000000 2 4.1365647 9.87010415 0.00000000 2 11.3600000 28.34061627 0.00000000 2 5.6800000 4.94462923 0.00000000 4 16 No pseudopotential on this center. 5 16 No pseudopotential on this center. 6 16 No pseudopotential on this center. 7 15 No pseudopotential on this center. 8 15 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 6 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 6 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 1 No pseudopotential on this center. 49 6 No pseudopotential on this center. 50 1 No pseudopotential on this center. 51 1 No pseudopotential on this center. 52 1 No pseudopotential on this center. 53 6 No pseudopotential on this center. 54 1 No pseudopotential on this center. 55 1 No pseudopotential on this center. 56 1 No pseudopotential on this center. 57 6 No pseudopotential on this center. 58 1 No pseudopotential on this center. 59 1 No pseudopotential on this center. 60 1 No pseudopotential on this center. 61 6 No pseudopotential on this center. 62 1 No pseudopotential on this center. 63 1 No pseudopotential on this center. 64 1 No pseudopotential on this center. 65 6 No pseudopotential on this center. 66 1 No pseudopotential on this center. 67 1 No pseudopotential on this center. 68 1 No pseudopotential on this center. ====================================================================================================== There are 1278 symmetry adapted cartesian basis functions of A symmetry. There are 1140 symmetry adapted basis functions of A symmetry. 1140 basis functions, 1858 primitive gaussians, 1278 cartesian basis functions 142 alpha electrons 142 beta electrons nuclear repulsion energy 4929.0350251813 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 115440 NPrTT= 339833 LenC2= 93838 LenP2D= 188294. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1140 RedAO= T EigKep= 6.78D-06 NBF= 1140 NBsUse= 1140 1.00D-06 EigRej= -1.00D+00 NBFU= 1140 Defaulting to unpruned grid for atomic number 46. ExpMin= 3.70D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. EnCoef did 5 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 4 forward-backward iterations EnCoef did 5 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 4 forward-backward iterations EnCoef did 3 forward-backward iterations EnCoef did 3 forward-backward iterations Restarting incremental Fock formation. SCF Done: E(RMN15L) = -2974.92743756 A.U. after 24 cycles NFock= 24 Conv=0.36D-08 -V/T= 2.0847 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.69749 -88.69617 -88.69327 -76.95364 -76.95134 Alpha occ. eigenvalues -- -10.29104 -10.28846 -10.28439 -10.28186 -10.27835 Alpha occ. eigenvalues -- -10.27760 -10.25995 -10.25838 -10.25171 -10.25092 Alpha occ. eigenvalues -- -10.24420 -10.24369 -10.24315 -10.24299 -10.24157 Alpha occ. eigenvalues -- -10.24155 -10.24135 -10.22066 -10.21587 -8.02936 Alpha occ. eigenvalues -- -8.02798 -8.02536 -6.69058 -6.68837 -5.96840 Alpha occ. eigenvalues -- -5.96737 -5.96468 -5.96390 -5.96238 -5.96155 Alpha occ. eigenvalues -- -5.95996 -5.95993 -5.95721 -4.81352 -4.81351 Alpha occ. eigenvalues -- -4.81143 -4.81135 -4.80983 -4.80745 -3.55260 Alpha occ. eigenvalues -- -3.54964 -3.12199 -2.23191 -2.22991 -2.22791 Alpha occ. eigenvalues -- -2.22571 -2.20611 -2.20325 -1.96353 -1.95140 Alpha occ. eigenvalues -- -1.94717 -0.98633 -0.91589 -0.87205 -0.85963 Alpha occ. eigenvalues -- -0.85261 -0.85209 -0.83659 -0.83307 -0.82947 Alpha occ. eigenvalues -- -0.79060 -0.78889 -0.78670 -0.78635 -0.78589 Alpha occ. eigenvalues -- -0.76497 -0.72252 -0.70675 -0.70380 -0.70282 Alpha occ. eigenvalues -- -0.69875 -0.65892 -0.62089 -0.61988 -0.59184 Alpha occ. eigenvalues -- -0.56665 -0.55763 -0.53368 -0.52771 -0.52533 Alpha occ. eigenvalues -- -0.52184 -0.52009 -0.51123 -0.50997 -0.50901 Alpha occ. eigenvalues -- -0.50730 -0.50698 -0.50041 -0.49932 -0.49649 Alpha occ. eigenvalues -- -0.49395 -0.49110 -0.49011 -0.48671 -0.48196 Alpha occ. eigenvalues -- -0.48071 -0.47941 -0.47702 -0.47088 -0.47000 Alpha occ. eigenvalues -- -0.46865 -0.46319 -0.45846 -0.45349 -0.45266 Alpha occ. eigenvalues -- -0.44676 -0.44040 -0.43870 -0.42400 -0.42296 Alpha occ. eigenvalues -- -0.42110 -0.42039 -0.41939 -0.41690 -0.41255 Alpha occ. eigenvalues -- -0.40957 -0.40551 -0.40192 -0.39624 -0.39328 Alpha occ. eigenvalues -- -0.38684 -0.38075 -0.36857 -0.36303 -0.35120 Alpha occ. eigenvalues -- -0.34799 -0.32932 -0.32143 -0.31929 -0.31535 Alpha occ. eigenvalues -- -0.31142 -0.30489 -0.30382 -0.29497 -0.29010 Alpha occ. eigenvalues -- -0.27852 -0.27313 Alpha virt. eigenvalues -- -0.20913 -0.19042 -0.16138 -0.14355 -0.13753 Alpha virt. eigenvalues -- -0.12598 -0.11373 -0.10496 -0.09226 -0.09049 Alpha virt. eigenvalues -- -0.08630 -0.08044 -0.07597 -0.07056 -0.06584 Alpha virt. eigenvalues -- -0.05942 -0.05537 -0.05328 -0.04990 -0.04421 Alpha virt. eigenvalues -- -0.04172 -0.04118 -0.03805 -0.03439 -0.03102 Alpha virt. eigenvalues -- -0.03018 -0.02886 -0.02647 -0.02176 -0.02015 Alpha virt. eigenvalues -- -0.01508 -0.01365 -0.01140 -0.00593 -0.00417 Alpha virt. eigenvalues -- -0.00246 0.00160 0.00423 0.00542 0.00981 Alpha virt. eigenvalues -- 0.01391 0.01836 0.01958 0.02125 0.02410 Alpha virt. eigenvalues -- 0.02587 0.03038 0.03172 0.03496 0.03629 Alpha virt. eigenvalues -- 0.03751 0.03906 0.04220 0.04401 0.04632 Alpha virt. eigenvalues -- 0.04960 0.05039 0.05608 0.05821 0.06191 Alpha virt. eigenvalues -- 0.06361 0.06716 0.07450 0.07620 0.07864 Alpha virt. eigenvalues -- 0.08049 0.08715 0.08901 0.09467 0.09861 Alpha virt. eigenvalues -- 0.09981 0.10133 0.10421 0.10700 0.10790 Alpha virt. eigenvalues -- 0.10896 0.11140 0.11190 0.11779 0.12030 Alpha virt. eigenvalues -- 0.12204 0.12280 0.12683 0.13059 0.13327 Alpha virt. eigenvalues -- 0.13895 0.13989 0.14629 0.15097 0.15221 Alpha virt. eigenvalues -- 0.15720 0.15839 0.15948 0.16293 0.16589 Alpha virt. eigenvalues -- 0.16802 0.16975 0.17259 0.17588 0.17819 Alpha virt. eigenvalues -- 0.18232 0.18818 0.19208 0.19473 0.19986 Alpha virt. eigenvalues -- 0.20354 0.20562 0.20910 0.21099 0.21704 Alpha virt. eigenvalues -- 0.21845 0.22257 0.22911 0.23009 0.23430 Alpha virt. eigenvalues -- 0.23838 0.24247 0.24357 0.24945 0.25195 Alpha virt. eigenvalues -- 0.25575 0.26383 0.26465 0.26852 0.27307 Alpha virt. eigenvalues -- 0.27371 0.27669 0.27956 0.28468 0.28728 Alpha virt. eigenvalues -- 0.28980 0.29094 0.29316 0.29510 0.29723 Alpha virt. eigenvalues -- 0.30226 0.30322 0.30591 0.31009 0.31166 Alpha virt. eigenvalues -- 0.31470 0.31745 0.32024 0.32361 0.32744 Alpha virt. eigenvalues -- 0.32963 0.33108 0.33477 0.33724 0.33939 Alpha virt. eigenvalues -- 0.34168 0.34395 0.34558 0.34739 0.35142 Alpha virt. eigenvalues -- 0.35517 0.35743 0.36043 0.36319 0.36636 Alpha virt. eigenvalues -- 0.36717 0.36984 0.37345 0.37508 0.37543 Alpha virt. eigenvalues -- 0.37757 0.38206 0.38417 0.38466 0.38558 Alpha virt. eigenvalues -- 0.39088 0.39331 0.39570 0.39728 0.39986 Alpha virt. eigenvalues -- 0.40401 0.40553 0.40904 0.41419 0.41473 Alpha virt. eigenvalues -- 0.41979 0.42262 0.42639 0.42778 0.42968 Alpha virt. eigenvalues -- 0.43454 0.43675 0.43893 0.44024 0.44427 Alpha virt. eigenvalues -- 0.45007 0.45484 0.45855 0.46235 0.46371 Alpha virt. eigenvalues -- 0.46558 0.46903 0.47248 0.47493 0.47942 Alpha virt. eigenvalues -- 0.48096 0.48630 0.48957 0.49587 0.49676 Alpha virt. eigenvalues -- 0.49887 0.50215 0.50566 0.51043 0.51173 Alpha virt. eigenvalues -- 0.51503 0.51959 0.52415 0.52780 0.53017 Alpha virt. eigenvalues -- 0.53430 0.53947 0.54491 0.54675 0.55484 Alpha virt. eigenvalues -- 0.56027 0.56230 0.56438 0.57025 0.57581 Alpha virt. eigenvalues -- 0.57995 0.58491 0.58670 0.58992 0.60027 Alpha virt. eigenvalues -- 0.60636 0.60974 0.61299 0.61529 0.61993 Alpha virt. eigenvalues -- 0.62730 0.63004 0.63527 0.63826 0.63981 Alpha virt. eigenvalues -- 0.64656 0.65446 0.66069 0.66276 0.66447 Alpha virt. eigenvalues -- 0.66964 0.67091 0.68195 0.68304 0.69127 Alpha virt. eigenvalues -- 0.69574 0.69812 0.70807 0.71060 0.71464 Alpha virt. eigenvalues -- 0.71863 0.72896 0.73351 0.73509 0.74201 Alpha virt. eigenvalues -- 0.74562 0.75831 0.76115 0.76570 0.76756 Alpha virt. eigenvalues -- 0.76996 0.77376 0.77938 0.78198 0.78944 Alpha virt. eigenvalues -- 0.79059 0.80251 0.80432 0.80933 0.81394 Alpha virt. eigenvalues -- 0.81551 0.82066 0.82302 0.82534 0.82620 Alpha virt. eigenvalues -- 0.82938 0.83497 0.83850 0.84803 0.85264 Alpha virt. eigenvalues -- 0.86038 0.86128 0.87425 0.87970 0.88342 Alpha virt. eigenvalues -- 0.88813 0.89639 0.90177 0.91045 0.91659 Alpha virt. eigenvalues -- 0.92399 0.92637 0.93770 0.94136 0.94317 Alpha virt. eigenvalues -- 0.94738 0.95445 0.95782 0.96066 0.96490 Alpha virt. eigenvalues -- 0.97030 0.97292 0.97909 0.98279 0.98657 Alpha virt. eigenvalues -- 0.98704 0.99115 0.99460 1.00078 1.00373 Alpha virt. eigenvalues -- 1.00620 1.00716 1.00900 1.01345 1.01628 Alpha virt. eigenvalues -- 1.02043 1.02380 1.02863 1.03408 1.03550 Alpha virt. eigenvalues -- 1.04140 1.04495 1.05050 1.05725 1.06135 Alpha virt. eigenvalues -- 1.06744 1.08096 1.08218 1.09761 1.11427 Alpha virt. eigenvalues -- 1.11470 1.12428 1.13077 1.13372 1.15085 Alpha virt. eigenvalues -- 1.16247 1.16868 1.17756 1.18929 1.19844 Alpha virt. eigenvalues -- 1.22179 1.23775 1.24644 1.26165 1.26367 Alpha virt. eigenvalues -- 1.27258 1.28360 1.31715 1.32725 1.34966 Alpha virt. eigenvalues -- 1.35944 1.36715 1.37112 1.37879 1.38757 Alpha virt. eigenvalues -- 1.39077 1.39547 1.40196 1.40507 1.40964 Alpha virt. eigenvalues -- 1.42322 1.43599 1.43910 1.44501 1.44751 Alpha virt. eigenvalues -- 1.45084 1.45420 1.45620 1.46288 1.46516 Alpha virt. eigenvalues -- 1.46929 1.47904 1.48185 1.48431 1.48898 Alpha virt. eigenvalues -- 1.49104 1.49714 1.50038 1.50241 1.50421 Alpha virt. eigenvalues -- 1.50597 1.50764 1.50972 1.51170 1.51358 Alpha virt. eigenvalues -- 1.51608 1.51860 1.52064 1.52540 1.53070 Alpha virt. eigenvalues -- 1.53139 1.53497 1.53804 1.54016 1.54149 Alpha virt. eigenvalues -- 1.54745 1.54967 1.55108 1.55340 1.55517 Alpha virt. eigenvalues -- 1.55935 1.56199 1.56713 1.56922 1.56997 Alpha virt. eigenvalues -- 1.57343 1.57753 1.58289 1.58485 1.58561 Alpha virt. eigenvalues -- 1.58760 1.58914 1.59098 1.59389 1.59722 Alpha virt. eigenvalues -- 1.59805 1.60583 1.60909 1.61140 1.61661 Alpha virt. eigenvalues -- 1.62119 1.62362 1.62704 1.62809 1.63193 Alpha virt. eigenvalues -- 1.63423 1.63627 1.64238 1.64319 1.64412 Alpha virt. eigenvalues -- 1.64560 1.65246 1.65271 1.65924 1.66067 Alpha virt. eigenvalues -- 1.66119 1.66574 1.67049 1.67324 1.67633 Alpha virt. eigenvalues -- 1.68080 1.68468 1.68760 1.69236 1.69482 Alpha virt. eigenvalues -- 1.69729 1.70141 1.70479 1.71476 1.71851 Alpha virt. eigenvalues -- 1.72055 1.72480 1.73108 1.73270 1.73786 Alpha virt. eigenvalues -- 1.75031 1.75292 1.75664 1.76502 1.77087 Alpha virt. eigenvalues -- 1.77303 1.77492 1.77811 1.78052 1.79689 Alpha virt. eigenvalues -- 1.79836 1.80431 1.81124 1.81875 1.83108 Alpha virt. eigenvalues -- 1.83357 1.83570 1.84264 1.85285 1.85329 Alpha virt. eigenvalues -- 1.86032 1.86424 1.87219 1.87462 1.87757 Alpha virt. eigenvalues -- 1.88139 1.89251 1.89750 1.90580 1.91562 Alpha virt. eigenvalues -- 1.91612 1.92146 1.92588 1.93789 1.93945 Alpha virt. eigenvalues -- 1.94726 1.95651 1.95785 1.96497 1.96865 Alpha virt. eigenvalues -- 1.97327 1.97979 1.98852 1.99310 2.00012 Alpha virt. eigenvalues -- 2.00113 2.00812 2.01002 2.01286 2.01936 Alpha virt. eigenvalues -- 2.02466 2.02610 2.03226 2.03625 2.03821 Alpha virt. eigenvalues -- 2.04022 2.04328 2.05007 2.05560 2.06069 Alpha virt. eigenvalues -- 2.06768 2.07138 2.07197 2.07836 2.08188 Alpha virt. eigenvalues -- 2.08540 2.08964 2.09160 2.09240 2.09453 Alpha virt. eigenvalues -- 2.10047 2.10410 2.10959 2.11254 2.11481 Alpha virt. eigenvalues -- 2.11787 2.12669 2.13114 2.13477 2.14427 Alpha virt. eigenvalues -- 2.14693 2.15069 2.15393 2.16242 2.16380 Alpha virt. eigenvalues -- 2.16832 2.17379 2.17828 2.18041 2.18641 Alpha virt. eigenvalues -- 2.18923 2.19447 2.20097 2.20907 2.21474 Alpha virt. eigenvalues -- 2.22113 2.22334 2.22584 2.22972 2.24087 Alpha virt. eigenvalues -- 2.25112 2.25288 2.26114 2.27638 2.27823 Alpha virt. eigenvalues -- 2.28965 2.29362 2.29688 2.30347 2.31260 Alpha virt. eigenvalues -- 2.31368 2.31787 2.32302 2.33503 2.33794 Alpha virt. eigenvalues -- 2.34154 2.34455 2.34569 2.35677 2.36080 Alpha virt. eigenvalues -- 2.36349 2.36572 2.36903 2.37636 2.38322 Alpha virt. eigenvalues -- 2.38542 2.38631 2.39293 2.39639 2.39902 Alpha virt. eigenvalues -- 2.40321 2.40659 2.41019 2.41545 2.41890 Alpha virt. eigenvalues -- 2.42080 2.42407 2.42631 2.43519 2.43797 Alpha virt. eigenvalues -- 2.44025 2.44459 2.44794 2.45243 2.45557 Alpha virt. eigenvalues -- 2.45920 2.46327 2.46547 2.46778 2.47529 Alpha virt. eigenvalues -- 2.48041 2.48733 2.48854 2.49453 2.50236 Alpha virt. eigenvalues -- 2.50792 2.51665 2.52206 2.52958 2.53422 Alpha virt. eigenvalues -- 2.53884 2.54007 2.54700 2.54825 2.55558 Alpha virt. eigenvalues -- 2.56129 2.56240 2.56784 2.57461 2.57713 Alpha virt. eigenvalues -- 2.58197 2.58843 2.59302 2.59661 2.60351 Alpha virt. eigenvalues -- 2.60747 2.60896 2.60971 2.61607 2.62204 Alpha virt. eigenvalues -- 2.62452 2.62548 2.62853 2.63313 2.63545 Alpha virt. eigenvalues -- 2.63913 2.64031 2.64264 2.64547 2.65022 Alpha virt. eigenvalues -- 2.65297 2.65826 2.66067 2.66122 2.66480 Alpha virt. eigenvalues -- 2.66736 2.67094 2.67242 2.67610 2.67959 Alpha virt. eigenvalues -- 2.68394 2.68985 2.69473 2.69905 2.70018 Alpha virt. eigenvalues -- 2.70326 2.70568 2.71211 2.71508 2.71800 Alpha virt. eigenvalues -- 2.72126 2.72243 2.72471 2.72964 2.73411 Alpha virt. eigenvalues -- 2.73702 2.74656 2.75239 2.75505 2.75782 Alpha virt. eigenvalues -- 2.76704 2.77127 2.77664 2.78151 2.79492 Alpha virt. eigenvalues -- 2.79696 2.79963 2.80421 2.81424 2.82838 Alpha virt. eigenvalues -- 2.82979 2.84941 2.85305 2.87301 2.88567 Alpha virt. eigenvalues -- 2.88867 2.89478 2.90551 2.91182 2.91681 Alpha virt. eigenvalues -- 2.91953 2.92365 2.92624 2.92822 2.93622 Alpha virt. eigenvalues -- 2.93757 2.94665 2.95363 2.95425 2.95834 Alpha virt. eigenvalues -- 2.97833 2.98778 2.99668 3.00279 3.01243 Alpha virt. eigenvalues -- 3.02059 3.02261 3.03067 3.04119 3.04835 Alpha virt. eigenvalues -- 3.05978 3.06568 3.07501 3.07802 3.08935 Alpha virt. eigenvalues -- 3.10669 3.10751 3.11310 3.12028 3.12868 Alpha virt. eigenvalues -- 3.13530 3.14061 3.14722 3.15160 3.15646 Alpha virt. eigenvalues -- 3.16267 3.17038 3.17767 3.18493 3.18724 Alpha virt. eigenvalues -- 3.19455 3.19957 3.20175 3.20511 3.21595 Alpha virt. eigenvalues -- 3.21955 3.22444 3.22876 3.23112 3.23748 Alpha virt. eigenvalues -- 3.24385 3.25131 3.25654 3.26097 3.26675 Alpha virt. eigenvalues -- 3.27317 3.27708 3.28538 3.28905 3.29460 Alpha virt. eigenvalues -- 3.30812 3.31326 3.31473 3.32409 3.33622 Alpha virt. eigenvalues -- 3.34266 3.35369 3.35681 3.36418 3.36594 Alpha virt. eigenvalues -- 3.37313 3.37445 3.37705 3.38162 3.38676 Alpha virt. eigenvalues -- 3.38900 3.39208 3.40483 3.42061 3.42505 Alpha virt. eigenvalues -- 3.42619 3.43843 3.43971 3.44312 3.44857 Alpha virt. eigenvalues -- 3.45125 3.45160 3.45216 3.45776 3.45809 Alpha virt. eigenvalues -- 3.45902 3.46000 3.46518 3.46659 3.47553 Alpha virt. eigenvalues -- 3.47787 3.48251 3.48273 3.48544 3.48881 Alpha virt. eigenvalues -- 3.49823 3.50278 3.51036 3.51683 3.52256 Alpha virt. eigenvalues -- 3.52852 3.53975 3.54330 3.54873 3.55809 Alpha virt. eigenvalues -- 3.56487 3.57207 3.58053 3.58338 3.59051 Alpha virt. eigenvalues -- 3.59587 3.59760 3.60052 3.60471 3.60686 Alpha virt. eigenvalues -- 3.61293 3.61764 3.62032 3.62722 3.62979 Alpha virt. eigenvalues -- 3.63895 3.65045 3.65323 3.65695 3.66606 Alpha virt. eigenvalues -- 3.67323 3.67488 3.67815 3.68193 3.68627 Alpha virt. eigenvalues -- 3.68796 3.69310 3.69931 3.70291 3.71021 Alpha virt. eigenvalues -- 3.71591 3.71783 3.72033 3.72350 3.72794 Alpha virt. eigenvalues -- 3.72892 3.73357 3.73676 3.73889 3.74891 Alpha virt. eigenvalues -- 3.76117 3.76724 3.77685 3.79173 3.79574 Alpha virt. eigenvalues -- 3.79895 3.80165 3.80781 3.81296 3.82249 Alpha virt. eigenvalues -- 3.83564 3.84005 3.85496 3.86106 3.86674 Alpha virt. eigenvalues -- 3.87909 3.89193 3.90339 3.91394 3.91770 Alpha virt. eigenvalues -- 3.93631 3.95294 3.97460 3.97865 4.02125 Alpha virt. eigenvalues -- 4.05529 4.06377 4.09702 4.13366 4.14434 Alpha virt. eigenvalues -- 4.15931 4.18480 4.19921 4.21696 4.25408 Alpha virt. eigenvalues -- 4.26279 4.27741 4.28871 4.29332 4.30874 Alpha virt. eigenvalues -- 4.33029 4.33508 4.35779 4.36212 4.36433 Alpha virt. eigenvalues -- 4.36695 4.37249 4.37439 4.38350 4.38852 Alpha virt. eigenvalues -- 4.39209 4.39723 4.40071 4.40307 4.40736 Alpha virt. eigenvalues -- 4.42158 4.42880 4.43410 4.44257 4.44680 Alpha virt. eigenvalues -- 4.44947 4.45949 4.46353 4.46968 4.48246 Alpha virt. eigenvalues -- 4.50765 4.51333 4.54029 4.54791 4.56692 Alpha virt. eigenvalues -- 4.57279 4.57913 4.57951 4.58313 4.59163 Alpha virt. eigenvalues -- 4.60042 4.61230 4.62823 4.63636 4.64722 Alpha virt. eigenvalues -- 4.65007 4.67872 4.68412 4.70237 4.70980 Alpha virt. eigenvalues -- 4.76429 4.80841 4.84264 4.90900 4.97278 Alpha virt. eigenvalues -- 4.99702 5.02340 5.07859 5.12534 5.15172 Alpha virt. eigenvalues -- 5.24219 5.25872 5.34078 5.37322 5.50152 Alpha virt. eigenvalues -- 5.56148 5.73390 5.85963 7.82005 7.84065 Alpha virt. eigenvalues -- 7.85526 7.86639 7.89642 7.90421 9.22621 Alpha virt. eigenvalues -- 9.25795 9.32909 9.34633 9.37108 9.41600 Alpha virt. eigenvalues -- 9.52882 9.56094 9.62080 15.35369 15.36861 Alpha virt. eigenvalues -- 19.52701 19.66159 19.75394 22.34211 22.36460 Alpha virt. eigenvalues -- 22.37331 22.38996 22.40144 22.40934 22.41625 Alpha virt. eigenvalues -- 22.43229 22.46304 22.48818 22.52126 22.55473 Alpha virt. eigenvalues -- 22.69346 22.73769 22.80122 22.80523 22.89689 Alpha virt. eigenvalues -- 22.94038 23.25403 29.80010 32.68888 32.86508 Alpha virt. eigenvalues -- 97.19120 106.92943 106.98703 Condensed to atoms (all electrons): Mulliken charges: 1 1 Pd 0.019953 2 Pd 0.153613 3 Ru 0.533216 4 S -0.316540 5 S -0.305716 6 S -0.351438 7 P 0.397078 8 P 0.305733 9 C -0.080695 10 H 0.104398 11 C -0.246286 12 H 0.132484 13 C 0.121593 14 C 0.456310 15 C -0.294439 16 H 0.096320 17 H 0.109623 18 H 0.064136 19 C -0.083826 20 H 0.031940 21 C -0.350595 22 H 0.107948 23 C -0.024043 24 H 0.140588 25 C -0.281370 26 H 0.085874 27 H 0.098984 28 H 0.085772 29 C -0.237607 30 H 0.069580 31 H 0.098913 32 H 0.099080 33 C -0.345529 34 H 0.111490 35 H 0.107128 36 H 0.102753 37 C -0.329634 38 H 0.110671 39 H 0.100802 40 H 0.109987 41 C -0.342348 42 H 0.119761 43 H 0.105732 44 H 0.100457 45 C -0.386116 46 H 0.111799 47 H 0.120952 48 H 0.111855 49 C -0.137147 50 H 0.112916 51 H 0.112369 52 H 0.040169 53 C -0.375746 54 H 0.110525 55 H 0.108566 56 H 0.119472 57 C -0.149555 58 H 0.113827 59 H 0.099336 60 H 0.112069 61 C -0.351047 62 H 0.113894 63 H 0.094860 64 H 0.112870 65 C -0.196077 66 H 0.091817 67 H 0.099959 68 H 0.116582 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Pd 0.019953 2 Pd 0.153613 3 Ru 0.533216 4 S -0.316540 5 S -0.305716 6 S -0.351438 7 P 0.397078 8 P 0.305733 9 C 0.023703 11 C -0.113802 13 C 0.121593 14 C 0.456310 15 C -0.024361 19 C -0.051886 21 C -0.242647 23 C 0.116546 25 C -0.010739 29 C 0.029967 33 C -0.024158 37 C -0.008175 41 C -0.016398 45 C -0.041511 49 C 0.128307 53 C -0.037182 57 C 0.175677 61 C -0.029423 65 C 0.112281 Electronic spatial extent (au): = 15130.5013 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5220 Y= 1.2450 Z= -0.8550 Tot= 2.1442 Quadrupole moment (field-independent basis, Debye-Ang): XX= -182.4575 YY= -191.8988 ZZ= -239.5190 XY= -8.5142 XZ= 2.5674 YZ= 3.2956 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 22.1676 YY= 12.7263 ZZ= -34.8939 XY= -8.5142 XZ= 2.5674 YZ= 3.2956 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 150.6745 YYY= 105.4278 ZZZ= 31.0430 XYY= -37.2521 XXY= 2.1849 XXZ= 8.3544 XZZ= 14.1788 YZZ= 11.6117 YYZ= 5.1245 XYZ= -1.1678 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9159.1926 YYYY= -6801.7006 ZZZZ= -2771.2102 XXXY= -2.8824 XXXZ= 69.6129 YYYX= -247.6634 YYYZ= -72.5378 ZZZX= -16.2747 ZZZY= 29.1863 XXYY= -2741.5072 XXZZ= -2197.2160 YYZZ= -1710.9963 XXYZ= -38.2515 YYXZ= -10.2840 ZZXY= -68.2383 N-N= 4.929035025181D+03 E-N=-1.676043551477D+04 KE= 2.742731201321D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 115440 NPrTT= 339833 LenC2= 93838 LenP2D= 188294. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 46 -0.008486739 0.011645203 0.000350814 2 46 0.013004581 -0.001826749 0.001033488 3 44 -0.013656871 -0.013346629 -0.010751906 4 16 0.032535228 0.002321136 0.000592487 5 16 0.004480758 -0.008155001 -0.030120765 6 16 0.003095488 0.007263383 0.031023762 7 15 -0.008767258 0.006153309 0.000687970 8 15 0.012795578 -0.000238945 -0.002069259 9 6 -0.007855888 0.017519519 0.001139019 10 1 0.000540571 -0.000142032 0.000367040 11 6 0.008356691 0.016440115 -0.006441625 12 1 0.000216868 -0.000104440 0.000771884 13 6 -0.007989404 0.003356535 0.011096622 14 6 0.013191766 0.003750523 0.001180831 15 6 -0.001705152 0.000159567 0.001339281 16 1 -0.000835908 -0.001570046 0.000360342 17 1 -0.000164219 0.000704123 0.001368789 18 1 -0.001717209 0.000918665 -0.001488910 19 6 -0.001653279 -0.005341253 -0.000436721 20 1 0.000843664 -0.001373006 -0.000781437 21 6 0.013170804 -0.011720635 0.007436159 22 1 -0.000001138 0.000648092 0.000501880 23 6 -0.004590441 -0.011201204 0.016054309 24 1 0.000228036 0.000613364 0.000028672 25 6 0.003377365 0.001930539 0.003308950 26 1 0.000020936 -0.000888309 0.001636922 27 1 0.001540494 -0.000247366 -0.000520094 28 1 -0.000095316 0.001853783 0.000487647 29 6 0.000400239 0.002023320 -0.003524878 30 1 -0.000132689 0.002308693 0.000252401 31 1 0.001371665 -0.000462084 -0.000937647 32 1 -0.001283574 -0.000670936 -0.001420278 33 6 -0.008169073 0.016071057 -0.005937595 34 1 -0.001427336 0.000557069 -0.000234257 35 1 -0.000125458 0.000491294 -0.001210676 36 1 -0.000184387 0.001125955 0.000538777 37 6 -0.007067139 -0.001467869 0.017199887 38 1 -0.000148847 0.000585928 0.001116771 39 1 -0.000166860 -0.001110132 0.001002978 40 1 -0.001404286 -0.000070901 0.000541901 41 6 -0.009557540 -0.012983695 -0.009949720 42 1 -0.000204915 -0.000171767 -0.001027588 43 1 -0.001451720 -0.000441562 -0.000237406 44 1 -0.000192165 -0.001285011 0.000160299 45 6 -0.006806643 -0.015483581 0.008980582 46 1 -0.000844205 -0.000964975 -0.000297718 47 1 -0.000144949 -0.000323512 0.001165448 48 1 0.000441457 -0.001262627 0.000431018 49 6 -0.009570782 0.021286751 0.004958232 50 1 -0.000853028 0.000117419 -0.000438743 51 1 0.000537883 0.000968139 -0.000018749 52 1 -0.000781514 0.000318472 0.002092063 53 6 0.005105604 -0.006279906 -0.017212787 54 1 0.000799730 -0.001092601 -0.000561385 55 1 0.000916848 0.000236968 -0.001098046 56 1 -0.000520786 -0.000456979 -0.000811452 57 6 -0.012714879 -0.003985816 -0.020198823 58 1 -0.000338695 0.000566707 -0.000326658 59 1 -0.001376082 0.000080394 -0.000064466 60 1 0.000204837 -0.000970798 -0.000500712 61 6 0.016708591 0.003432066 0.007909499 62 1 0.000363655 0.000006602 0.001092883 63 1 0.001173403 0.000627838 -0.000185468 64 1 0.001161890 -0.000719156 0.000143877 65 6 -0.012255163 -0.018236326 -0.008462325 66 1 -0.001399124 -0.000105579 0.000276557 67 1 -0.000150954 -0.000421613 -0.001477391 68 1 0.000206991 -0.000959488 0.000115444 ------------------------------------------------------------------- Cartesian Forces: Max 0.032535228 RMS 0.007058299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025897653 RMS 0.004075790 Search for a local minimum. Step number 1 out of a maximum of 408 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00420 0.00452 Eigenvalues --- 0.00494 0.00552 0.00778 0.01397 0.01736 Eigenvalues --- 0.01957 0.02035 0.02233 0.02343 0.02498 Eigenvalues --- 0.02523 0.02763 0.02774 0.02808 0.02911 Eigenvalues --- 0.02957 0.03189 0.03260 0.03427 0.03520 Eigenvalues --- 0.03614 0.03624 0.03793 0.04017 0.04064 Eigenvalues --- 0.04069 0.04197 0.04480 0.04493 0.05045 Eigenvalues --- 0.05045 0.05377 0.05389 0.05416 0.05539 Eigenvalues --- 0.05541 0.05555 0.05594 0.05600 0.05604 Eigenvalues --- 0.05630 0.05647 0.05659 0.05672 0.05695 Eigenvalues --- 0.05726 0.05737 0.05760 0.05794 0.05827 Eigenvalues --- 0.06274 0.06722 0.07272 0.07285 0.07328 Eigenvalues --- 0.07397 0.07523 0.07536 0.07622 0.07691 Eigenvalues --- 0.07760 0.07960 0.09207 0.09489 0.09712 Eigenvalues --- 0.10225 0.10409 0.10740 0.11172 0.12304 Eigenvalues --- 0.12536 0.12705 0.13225 0.13357 0.13602 Eigenvalues --- 0.13615 0.13894 0.14169 0.14208 0.14669 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16222 0.16302 0.17040 0.17138 Eigenvalues --- 0.19174 0.19277 0.19339 0.19549 0.19556 Eigenvalues --- 0.20372 0.20384 0.20391 0.20393 0.20444 Eigenvalues --- 0.20519 0.20549 0.26552 0.27096 0.28029 Eigenvalues --- 0.28100 0.28778 0.29778 0.30736 0.31663 Eigenvalues --- 0.32340 0.32804 0.32857 0.32874 0.32904 Eigenvalues --- 0.32930 0.33001 0.33048 0.33050 0.33051 Eigenvalues --- 0.33061 0.33069 0.33073 0.33096 0.33104 Eigenvalues --- 0.33124 0.33203 0.33206 0.33215 0.33248 Eigenvalues --- 0.33260 0.33266 0.33285 0.33329 0.33342 Eigenvalues --- 0.33345 0.33369 0.33394 0.33425 0.33431 Eigenvalues --- 0.33474 0.33478 0.33479 0.33479 0.33545 Eigenvalues --- 0.33567 0.33567 0.33655 0.33799 0.34066 Eigenvalues --- 0.34280 0.34371 0.34676 RFO step: Lambda=-3.96724975D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.685 Iteration 1 RMS(Cart)= 0.03566693 RMS(Int)= 0.00006254 Iteration 2 RMS(Cart)= 0.00011318 RMS(Int)= 0.00004238 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.13942 -0.00285 0.00000 -0.01036 -0.01056 5.12885 R2 5.24333 -0.00284 0.00000 -0.01058 -0.01085 5.23249 R3 4.53465 -0.01373 0.00000 -0.06242 -0.06222 4.47243 R4 4.55555 -0.01386 0.00000 -0.06204 -0.06191 4.49364 R5 4.47442 -0.01876 0.00000 -0.07470 -0.07470 4.39973 R6 5.20300 -0.00202 0.00000 -0.00677 -0.00705 5.19595 R7 4.54974 -0.01419 0.00000 -0.06465 -0.06444 4.48529 R8 4.59854 -0.01362 0.00000 -0.06264 -0.06251 4.53603 R9 4.51686 -0.01734 0.00000 -0.07190 -0.07190 4.44495 R10 4.60829 -0.01461 0.00000 -0.06621 -0.06611 4.54217 R11 4.56179 -0.01504 0.00000 -0.06676 -0.06665 4.49514 R12 4.27735 -0.01019 0.00000 -0.03927 -0.03924 4.23811 R13 4.28524 -0.01102 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0.00432 0.00435 -0.39705 D61 1.65277 0.00038 0.00000 0.00328 0.00331 1.65608 D62 -2.55513 0.00047 0.00000 0.00412 0.00415 -2.55098 D63 0.41014 -0.00027 0.00000 -0.00255 -0.00258 0.40757 D64 2.46431 -0.00035 0.00000 -0.00359 -0.00362 2.46070 D65 -1.74358 -0.00027 0.00000 -0.00275 -0.00278 -1.74636 D66 -2.74460 -0.00006 0.00000 -0.00383 -0.00385 -2.74845 D67 -0.69043 -0.00015 0.00000 -0.00487 -0.00489 -0.69532 D68 1.38486 -0.00006 0.00000 -0.00403 -0.00405 1.38081 D69 -0.83973 0.00024 0.00000 -0.00350 -0.00348 -0.84320 D70 0.11918 -0.00159 0.00000 -0.01144 -0.01156 0.10763 D71 2.08526 0.00130 0.00000 0.00224 0.00229 2.08755 D72 2.13577 0.00059 0.00000 -0.00346 -0.00346 2.13231 D73 -2.48816 0.00047 0.00000 0.00768 0.00770 -2.48045 D74 2.61868 0.00008 0.00000 -0.00535 -0.00537 2.61331 D75 -3.01651 -0.00061 0.00000 -0.00421 -0.00424 -3.02075 D76 -2.53003 -0.00073 0.00000 -0.00154 -0.00153 -2.53156 D77 -2.54456 -0.00053 0.00000 -0.00146 -0.00150 -2.54606 D78 2.79340 0.00111 0.00000 0.00537 0.00545 2.79885 D79 0.06520 -0.00038 0.00000 -0.00225 -0.00226 0.06293 D80 0.69655 -0.00085 0.00000 -0.00242 -0.00247 0.69409 D81 -0.56884 0.00013 0.00000 -0.00377 -0.00378 -0.57261 D82 1.15329 -0.00070 0.00000 -0.00150 -0.00153 1.15176 D83 -1.04319 0.00012 0.00000 -0.00624 -0.00627 -1.04946 D84 -3.05112 0.00055 0.00000 0.00303 0.00305 -3.04807 D85 2.08469 0.00040 0.00000 -0.00251 -0.00253 2.08216 D86 1.01659 -0.00044 0.00000 -0.00205 -0.00207 1.01453 D87 -1.89842 -0.00144 0.00000 -0.00785 -0.00790 -1.90632 D88 0.04032 0.00111 0.00000 0.00740 0.00748 0.04780 D89 -2.48451 -0.00027 0.00000 0.00144 0.00144 -2.48307 D90 -3.13382 0.00008 0.00000 0.00060 0.00061 -3.13321 D91 2.49891 0.00060 0.00000 0.00024 0.00025 2.49916 D92 -2.26229 0.00001 0.00000 0.00382 0.00384 -2.25845 D93 1.73035 -0.00008 0.00000 -0.00591 -0.00595 1.72440 D94 -1.12260 -0.00054 0.00000 -0.00521 -0.00522 -1.12782 D95 0.68169 0.00064 0.00000 0.00495 0.00499 0.68668 D96 2.47245 0.00013 0.00000 -0.00114 -0.00115 2.47130 D97 -2.52530 -0.00032 0.00000 0.00010 0.00010 -2.52520 D98 3.11741 -0.00002 0.00000 -0.00050 -0.00050 3.11691 D99 1.18606 -0.00007 0.00000 -0.00159 -0.00160 1.18447 D100 0.22555 -0.00033 0.00000 -0.00125 -0.00127 0.22428 D101 1.91482 -0.00124 0.00000 -0.01337 -0.01343 1.90139 D102 -0.65679 0.00111 0.00000 0.00621 0.00627 -0.65052 D103 -2.51436 -0.00043 0.00000 0.00010 0.00010 -2.51427 D104 3.13216 -0.00022 0.00000 -0.00031 -0.00030 3.13186 D105 2.49422 0.00026 0.00000 -0.00052 -0.00052 2.49370 D106 -1.23491 0.00062 0.00000 0.00330 0.00331 -1.23159 D107 -2.33915 0.00024 0.00000 0.00695 0.00699 -2.33216 D108 -0.33861 -0.00053 0.00000 -0.00559 -0.00563 -0.34424 D109 1.29909 0.00055 0.00000 0.00274 0.00274 1.30183 D110 2.56250 0.00048 0.00000 0.00067 0.00066 2.56316 D111 -3.08980 -0.00005 0.00000 0.00054 0.00053 -3.08927 D112 -2.44591 -0.00043 0.00000 0.00064 0.00063 -2.44527 D113 -0.51626 0.00060 0.00000 0.00137 0.00138 -0.51488 D114 -1.32236 0.00014 0.00000 0.00280 0.00281 -1.31956 D115 0.42230 -0.00109 0.00000 -0.00594 -0.00601 0.41629 D116 -3.13837 0.00020 0.00000 0.00059 0.00059 -3.13778 D117 2.49391 0.00043 0.00000 -0.00002 -0.00001 2.49390 D118 -2.49516 -0.00038 0.00000 0.00080 0.00080 -2.49436 D119 0.40064 -0.00000 0.00000 -0.00044 -0.00043 0.40020 D120 -0.61273 0.00019 0.00000 0.00016 0.00016 -0.61257 D121 1.11853 -0.00088 0.00000 -0.00593 -0.00600 1.11253 D122 -1.20356 0.00058 0.00000 0.00584 0.00589 -1.19768 D123 -2.50911 -0.00005 0.00000 0.00028 0.00029 -2.50882 D124 3.13263 0.00002 0.00000 -0.00042 -0.00041 3.13222 D125 2.49255 -0.00002 0.00000 -0.00159 -0.00158 2.49096 D126 -2.55738 -0.00193 0.00000 -0.00921 -0.00929 -2.56667 D127 -0.45587 -0.00158 0.00000 -0.00713 -0.00720 -0.46307 D128 1.64060 -0.00171 0.00000 -0.00789 -0.00797 1.63263 D129 -1.30128 0.00164 0.00000 0.00840 0.00848 -1.29280 D130 0.80023 0.00199 0.00000 0.01049 0.01056 0.81079 D131 2.89669 0.00186 0.00000 0.00972 0.00980 2.90649 D132 1.73397 -0.00192 0.00000 -0.00926 -0.00936 1.72462 D133 -2.47679 -0.00199 0.00000 -0.00969 -0.00978 -2.48657 D134 -0.36862 -0.00203 0.00000 -0.00992 -0.01002 -0.37864 D135 3.01911 0.00213 0.00000 0.01141 0.01150 3.03061 D136 -1.19165 0.00206 0.00000 0.01098 0.01108 -1.18057 D137 0.91652 0.00202 0.00000 0.01074 0.01084 0.92736 D138 2.73928 0.00152 0.00000 0.00821 0.00829 2.74757 D139 0.63129 0.00157 0.00000 0.00852 0.00860 0.63989 D140 -1.47557 0.00152 0.00000 0.00821 0.00829 -1.46728 D141 1.50225 -0.00157 0.00000 -0.00869 -0.00877 1.49348 D142 -0.60573 -0.00152 0.00000 -0.00839 -0.00846 -0.61420 D143 -2.71260 -0.00157 0.00000 -0.00869 -0.00877 -2.72137 D144 -1.19401 0.00014 0.00000 0.00110 0.00110 -1.19291 D145 0.88627 -0.00005 0.00000 -0.00024 -0.00024 0.88603 D146 2.99264 0.00011 0.00000 0.00089 0.00089 2.99353 D147 1.09722 -0.00013 0.00000 -0.00091 -0.00091 1.09631 D148 -3.10568 -0.00032 0.00000 -0.00225 -0.00225 -3.10793 D149 -0.99931 -0.00017 0.00000 -0.00112 -0.00112 -1.00043 D150 2.94787 0.00022 0.00000 0.00141 0.00141 2.94928 D151 -1.25504 0.00003 0.00000 0.00008 0.00008 -1.25496 D152 0.85134 0.00019 0.00000 0.00120 0.00120 0.85254 D153 -3.08797 -0.00001 0.00000 -0.00011 -0.00011 -3.08808 D154 -0.99753 0.00002 0.00000 0.00009 0.00009 -0.99744 D155 1.08209 -0.00013 0.00000 -0.00102 -0.00102 1.08108 D156 0.84866 0.00021 0.00000 0.00171 0.00171 0.85036 D157 2.93910 0.00024 0.00000 0.00191 0.00191 2.94100 D158 -1.26446 0.00008 0.00000 0.00080 0.00080 -1.26366 D159 -1.02991 -0.00005 0.00000 -0.00007 -0.00007 -1.02997 D160 1.06053 -0.00002 0.00000 0.00013 0.00013 1.06067 D161 3.14016 -0.00018 0.00000 -0.00097 -0.00097 3.13919 D162 -1.13638 0.00014 0.00000 0.00131 0.00131 -1.13507 D163 0.93820 -0.00008 0.00000 -0.00024 -0.00024 0.93797 D164 3.03439 -0.00003 0.00000 0.00013 0.00013 3.03452 D165 1.13527 0.00001 0.00000 0.00046 0.00046 1.13573 D166 -3.07334 -0.00021 0.00000 -0.00108 -0.00108 -3.07442 D167 -0.97715 -0.00015 0.00000 -0.00071 -0.00071 -0.97786 D168 3.01126 0.00030 0.00000 0.00205 0.00205 3.01331 D169 -1.19734 0.00008 0.00000 0.00050 0.00050 -1.19684 D170 0.89884 0.00014 0.00000 0.00087 0.00087 0.89972 D171 3.10798 -0.00016 0.00000 -0.00139 -0.00139 3.10659 D172 -1.07344 -0.00006 0.00000 -0.00072 -0.00072 -1.07416 D173 1.01333 -0.00022 0.00000 -0.00181 -0.00181 1.01152 D174 0.96116 0.00021 0.00000 0.00096 0.00096 0.96212 D175 3.06292 0.00031 0.00000 0.00163 0.00163 3.06455 D176 -1.13350 0.00015 0.00000 0.00055 0.00055 -1.13295 D177 -0.88052 -0.00020 0.00000 -0.00163 -0.00163 -0.88215 D178 1.22124 -0.00011 0.00000 -0.00096 -0.00096 1.22028 D179 -2.97518 -0.00026 0.00000 -0.00204 -0.00204 -2.97722 D180 -1.01042 0.00020 0.00000 0.00155 0.00155 -1.00887 D181 1.05417 0.00001 0.00000 0.00021 0.00021 1.05438 D182 -3.11555 0.00017 0.00000 0.00132 0.00132 -3.11423 D183 1.20817 -0.00015 0.00000 -0.00076 -0.00076 1.20741 D184 -3.01042 -0.00034 0.00000 -0.00211 -0.00211 -3.01253 D185 -0.89695 -0.00018 0.00000 -0.00099 -0.00099 -0.89795 D186 3.03875 0.00022 0.00000 0.00154 0.00154 3.04029 D187 -1.17984 0.00002 0.00000 0.00019 0.00019 -1.17965 D188 0.93363 0.00018 0.00000 0.00130 0.00130 0.93493 D189 1.11602 -0.00004 0.00000 -0.00030 -0.00030 1.11573 D190 -3.06861 -0.00001 0.00000 -0.00011 -0.00011 -3.06872 D191 -0.97109 0.00005 0.00000 0.00030 0.00030 -0.97079 D192 -1.17511 0.00019 0.00000 0.00095 0.00095 -1.17416 D193 0.92344 0.00021 0.00000 0.00113 0.00113 0.92457 D194 3.02096 0.00027 0.00000 0.00154 0.00154 3.02250 D195 -3.00709 -0.00025 0.00000 -0.00126 -0.00126 -3.00835 D196 -0.90854 -0.00022 0.00000 -0.00107 -0.00108 -0.90961 D197 1.18898 -0.00017 0.00000 -0.00067 -0.00067 1.18832 D198 -0.01679 0.00014 0.00000 0.00087 0.00087 -0.01592 D199 3.10029 -0.00008 0.00000 -0.00306 -0.00307 3.09722 D200 -3.10886 -0.00010 0.00000 0.00314 0.00313 -3.10573 D201 0.00822 -0.00033 0.00000 -0.00079 -0.00080 0.00741 D202 0.04224 0.00019 0.00000 0.00234 0.00234 0.04458 D203 -3.06380 0.00002 0.00000 0.00223 0.00224 -3.06156 D204 3.13453 0.00044 0.00000 0.00008 0.00009 3.13462 D205 0.02849 0.00027 0.00000 -0.00002 -0.00001 0.02848 D206 -3.12450 0.00006 0.00000 0.00189 0.00190 -3.12260 D207 -0.00950 0.00021 0.00000 0.00182 0.00183 -0.00767 D208 -0.00754 -0.00017 0.00000 -0.00205 -0.00206 -0.00960 D209 3.10746 -0.00002 0.00000 -0.00213 -0.00213 3.10534 D210 -1.14284 -0.00008 0.00000 -0.00051 -0.00051 -1.14335 D211 3.04518 -0.00003 0.00000 -0.00020 -0.00019 3.04499 D212 0.95431 0.00005 0.00000 0.00036 0.00036 0.95468 D213 -2.71805 -0.00015 0.00000 -0.00078 -0.00078 -2.71884 D214 1.46997 -0.00011 0.00000 -0.00046 -0.00046 1.46950 D215 -0.62090 -0.00003 0.00000 0.00009 0.00009 -0.62081 D216 0.38686 0.00001 0.00000 -0.00072 -0.00072 0.38614 D217 -1.70830 0.00005 0.00000 -0.00040 -0.00040 -1.70870 D218 2.48401 0.00013 0.00000 0.00016 0.00015 2.48417 D219 -0.06474 -0.00015 0.00000 -0.00031 -0.00031 -0.06505 D220 3.05703 -0.00002 0.00000 -0.00194 -0.00194 3.05509 D221 3.11193 -0.00030 0.00000 -0.00041 -0.00041 3.11152 D222 -0.04949 -0.00017 0.00000 -0.00204 -0.00204 -0.05152 D223 0.96128 0.00015 0.00000 -0.00026 -0.00026 0.96101 D224 3.00217 -0.00003 0.00000 -0.00235 -0.00235 2.99982 D225 -1.12911 -0.00006 0.00000 -0.00104 -0.00104 -1.13015 D226 2.54955 0.00009 0.00000 -0.00009 -0.00010 2.54945 D227 -1.69274 -0.00009 0.00000 -0.00218 -0.00218 -1.69492 D228 0.45916 -0.00013 0.00000 -0.00087 -0.00087 0.45829 D229 -0.56538 -0.00005 0.00000 0.00001 0.00001 -0.56538 D230 1.47551 -0.00023 0.00000 -0.00208 -0.00208 1.47343 D231 -2.65577 -0.00027 0.00000 -0.00077 -0.00077 -2.65654 D232 -3.05295 0.00002 0.00000 0.00234 0.00234 -3.05061 D233 -0.02690 -0.00007 0.00000 -0.00213 -0.00213 -0.02903 D234 0.06317 0.00017 0.00000 0.00230 0.00230 0.06547 D235 3.08922 0.00008 0.00000 -0.00218 -0.00217 3.08704 D236 -0.99402 0.00044 0.00000 0.00276 0.00276 -0.99126 D237 -3.09963 0.00034 0.00000 0.00203 0.00203 -3.09760 D238 1.10347 0.00037 0.00000 0.00220 0.00220 1.10567 D239 1.02495 -0.00020 0.00000 -0.00162 -0.00162 1.02333 D240 -1.08067 -0.00030 0.00000 -0.00235 -0.00235 -1.08302 D241 3.12244 -0.00028 0.00000 -0.00218 -0.00218 3.12026 D242 3.10825 -0.00009 0.00000 -0.00025 -0.00025 3.10800 D243 1.00263 -0.00019 0.00000 -0.00097 -0.00097 1.00166 D244 -1.07745 -0.00017 0.00000 -0.00081 -0.00081 -1.07826 D245 -1.21623 -0.00022 0.00000 -0.00226 -0.00226 -1.21849 D246 3.00077 -0.00006 0.00000 -0.00110 -0.00110 2.99966 D247 0.90238 -0.00026 0.00000 -0.00257 -0.00257 0.89981 D248 2.99495 0.00001 0.00000 -0.00017 -0.00017 2.99479 D249 0.92877 0.00018 0.00000 0.00099 0.00099 0.92975 D250 -1.16962 -0.00003 0.00000 -0.00048 -0.00048 -1.17010 D251 0.91068 -0.00004 0.00000 -0.00057 -0.00057 0.91011 D252 -1.15550 0.00012 0.00000 0.00058 0.00058 -1.15492 D253 3.02930 -0.00008 0.00000 -0.00088 -0.00088 3.02841 D254 0.06552 0.00006 0.00000 0.00146 0.00145 0.06697 D255 -3.05608 -0.00007 0.00000 0.00310 0.00309 -3.05298 D256 3.09059 -0.00007 0.00000 -0.00311 -0.00311 3.08747 D257 -0.03101 -0.00020 0.00000 -0.00147 -0.00147 -0.03249 Item Value Threshold Converged? Maximum Force 0.025898 0.000450 NO RMS Force 0.004076 0.000300 NO Maximum Displacement 0.135395 0.001800 NO RMS Displacement 0.035713 0.001200 NO Predicted change in Energy=-1.975521D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C19H41P2Pd2RuS3(1+) Framework group C1[X(C19H41P2Pd2RuS3)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 46 0 -0.505228 1.459264 -0.031336 2 46 0 1.690577 -0.126165 0.144847 3 44 0 -0.798828 -1.291818 0.079218 4 16 0 -1.880723 0.306635 1.511634 5 16 0 0.876490 -1.708300 1.715735 6 16 0 1.374663 1.612692 -1.479445 7 15 0 -1.699432 3.457902 -0.031140 8 15 0 4.039022 -0.256855 0.165410 9 6 0 -0.640575 -3.219660 -1.055741 10 1 0 0.010136 -4.066850 -0.818222 11 6 0 -1.943617 -3.148970 -0.455155 12 1 0 -2.275084 -3.943587 0.215951 13 6 0 -0.139085 -2.188626 -1.906193 14 6 0 -2.788624 -2.021175 -0.710451 15 6 0 1.236088 -2.263634 -2.528527 16 1 0 1.606580 -1.252104 -2.770325 17 1 0 1.205380 -2.857991 -3.460040 18 1 0 1.960486 -2.742148 -1.843852 19 6 0 -4.169248 -1.865568 -0.091559 20 1 0 -4.319676 -0.778476 0.080667 21 6 0 -2.293351 -0.977742 -1.564289 22 1 0 -2.897294 -0.071464 -1.695943 23 6 0 -0.979981 -1.038921 -2.118893 24 1 0 -0.591571 -0.194997 -2.698830 25 6 0 -5.216963 -2.356320 -1.120044 26 1 0 -5.134574 -1.809843 -2.075719 27 1 0 -6.235320 -2.215626 -0.720964 28 1 0 -5.070447 -3.432971 -1.322484 29 6 0 -4.332459 -2.605358 1.246287 30 1 0 -4.339233 -3.700103 1.094081 31 1 0 -5.296137 -2.333707 1.706552 32 1 0 -3.520407 -2.347940 1.948945 33 6 0 4.818861 -1.831548 0.753596 34 1 0 5.917809 -1.759042 0.673599 35 1 0 4.535931 -2.013899 1.802851 36 1 0 4.462893 -2.671703 0.134097 37 6 0 4.754797 -0.091470 -1.536183 38 1 0 4.333963 -0.881368 -2.181284 39 1 0 4.472345 0.886915 -1.958820 40 1 0 5.854793 -0.183671 -1.506043 41 6 0 4.986231 1.013879 1.125966 42 1 0 4.746490 0.921468 2.196499 43 1 0 6.069337 0.860044 0.974713 44 1 0 4.708605 2.023635 0.784540 45 6 0 -1.036268 4.958491 -0.886552 46 1 0 -0.147684 5.322015 -0.345358 47 1 0 -0.744700 4.691546 -1.915262 48 1 0 -1.799871 5.755351 -0.910018 49 6 0 1.671393 -3.344603 1.324290 50 1 0 2.520116 -3.482164 2.010605 51 1 0 0.922554 -4.133820 1.492172 52 1 0 2.015895 -3.350346 0.279461 53 6 0 -2.191098 4.085547 1.639031 54 1 0 -2.797116 5.003133 1.540830 55 1 0 -2.785849 3.302467 2.139162 56 1 0 -1.295145 4.297524 2.243448 57 6 0 -0.912309 0.647529 3.071671 58 1 0 -1.017880 -0.219840 3.739322 59 1 0 0.143955 0.811221 2.811879 60 1 0 -1.351101 1.548440 3.527387 61 6 0 -3.346119 3.178686 -0.832471 62 1 0 -3.203680 2.923083 -1.894776 63 1 0 -3.835002 2.331462 -0.319015 64 1 0 -3.980453 4.078754 -0.751019 65 6 0 2.369101 3.046306 -0.818430 66 1 0 3.411453 2.928222 -1.157438 67 1 0 2.312234 3.049125 0.279722 68 1 0 1.948241 3.973477 -1.237120 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1352310 0.1064359 0.0750956 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1278 symmetry adapted cartesian basis functions of A symmetry. There are 1140 symmetry adapted basis functions of A symmetry. 1140 basis functions, 1858 primitive gaussians, 1278 cartesian basis functions 142 alpha electrons 142 beta electrons nuclear repulsion energy 4981.5764069298 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 115440 NPrTT= 339833 LenC2= 94377 LenP2D= 189703. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1140 RedAO= T EigKep= 6.14D-06 NBF= 1140 NBsUse= 1140 1.00D-06 EigRej= -1.00D+00 NBFU= 1140 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "nbo.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999990 0.000883 0.000029 0.004403 Ang= 0.51 deg. ExpMin= 3.70D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. EnCoef did 7 forward-backward iterations SCF Done: E(RMN15L) = -2974.94882231 A.U. after 14 cycles NFock= 14 Conv=0.51D-08 -V/T= 2.0843 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 115440 NPrTT= 339833 LenC2= 94377 LenP2D= 189703. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 46 -0.007023906 0.009136769 -0.000770339 2 46 0.010335111 -0.001560121 0.000801769 3 44 -0.011983835 -0.011389293 -0.009654087 4 16 0.022223089 0.001316844 -0.002142249 5 16 0.002340359 -0.002595260 -0.021170532 6 16 0.000120719 0.002202705 0.021872141 7 15 -0.003783240 0.000985350 0.000460379 8 15 0.004634739 0.000164333 -0.001074632 9 6 -0.002860122 0.008373251 0.001753500 10 1 0.000189580 -0.000081381 0.000049426 11 6 0.004617782 0.007869309 -0.001009335 12 1 0.000165846 -0.000115087 0.000486105 13 6 -0.002122581 0.002440687 0.006794163 14 6 0.006944777 0.003447765 0.002608413 15 6 -0.000629120 0.000169219 0.000090423 16 1 -0.000272808 -0.000684613 -0.000038748 17 1 0.000095274 0.000227779 0.000501920 18 1 -0.000524836 0.000310316 -0.000929640 19 6 -0.001481435 -0.003028397 -0.000130478 20 1 0.000406155 -0.000336865 -0.000361278 21 6 0.005971278 -0.004775738 0.004166594 22 1 -0.000010275 0.000472655 0.000260770 23 6 -0.001340763 -0.003690958 0.008803846 24 1 0.000058644 0.000349648 -0.000097445 25 6 0.001571181 0.001333873 0.001636257 26 1 -0.000149875 -0.000436544 0.000479270 27 1 0.000439994 -0.000239535 -0.000381928 28 1 -0.000165032 0.000604053 0.000041862 29 6 0.000150317 0.001400131 -0.001583581 30 1 -0.000115009 0.000795931 0.000238193 31 1 0.000501995 -0.000312965 -0.000239130 32 1 -0.000510779 -0.000467180 -0.000365792 33 6 -0.005639916 0.009472206 -0.003411948 34 1 -0.000258167 -0.000227107 0.000001368 35 1 0.000335483 -0.000403187 -0.000413526 36 1 0.000265960 -0.000058102 0.000591480 37 6 -0.004932431 -0.000863815 0.010052548 38 1 0.000155884 0.000428681 -0.000156255 39 1 0.000254033 -0.000692433 -0.000306223 40 1 -0.000266730 -0.000028531 -0.000278436 41 6 -0.006699149 -0.007498523 -0.005783375 42 1 0.000274817 0.000500126 -0.000136882 43 1 -0.000205195 0.000152212 0.000171968 44 1 0.000376262 -0.000226727 0.000671608 45 6 -0.003554232 -0.009836133 0.005330400 46 1 -0.000099512 0.000126147 -0.000555224 47 1 0.000283072 0.000474193 0.000234123 48 1 0.000326440 0.000021478 -0.000023481 49 6 -0.006692397 0.014798638 0.004457829 50 1 -0.000061471 -0.001139820 -0.000400658 51 1 0.000884459 -0.000660594 -0.000027431 52 1 0.000022839 -0.001183309 0.001119240 53 6 0.003688200 -0.004129944 -0.010137425 54 1 0.000095451 -0.000198510 0.000274986 55 1 0.000243495 0.000415917 0.000149470 56 1 -0.000513208 -0.000027087 0.000362898 57 6 -0.009730962 -0.002952049 -0.014300250 58 1 0.000433513 0.000618016 0.001020866 59 1 -0.000047532 0.000332033 0.001403346 60 1 0.000732176 -0.000278527 0.000944901 61 6 0.010290080 0.001529342 0.004480718 62 1 -0.000512042 -0.000258902 0.000265371 63 1 -0.000114207 0.000153322 -0.000450330 64 1 -0.000043755 -0.000259092 -0.000196756 65 6 -0.008697290 -0.012652910 -0.006564354 66 1 -0.000041389 0.001189129 0.000484445 67 1 0.000719012 0.000980444 -0.000385859 68 1 0.000935186 0.000496739 0.000415014 ------------------------------------------------------------------- Cartesian Forces: Max 0.022223089 RMS 0.004571600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014010457 RMS 0.002258924 Search for a local minimum. Step number 2 out of a maximum of 408 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.14D-02 DEPred=-1.98D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.09D-01 DXNew= 5.0454D-01 9.2640D-01 Trust test= 1.08D+00 RLast= 3.09D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00420 0.00448 Eigenvalues --- 0.00491 0.00552 0.00778 0.01397 0.01752 Eigenvalues --- 0.01952 0.02076 0.02226 0.02353 0.02497 Eigenvalues --- 0.02527 0.02766 0.02781 0.02818 0.02901 Eigenvalues --- 0.02963 0.03187 0.03253 0.03426 0.03504 Eigenvalues --- 0.03636 0.03686 0.03798 0.03996 0.04048 Eigenvalues --- 0.04071 0.04164 0.04472 0.04473 0.05014 Eigenvalues --- 0.05060 0.05354 0.05378 0.05420 0.05557 Eigenvalues --- 0.05558 0.05573 0.05605 0.05610 0.05615 Eigenvalues --- 0.05652 0.05662 0.05670 0.05692 0.05717 Eigenvalues --- 0.05736 0.05762 0.05791 0.05824 0.05857 Eigenvalues --- 0.06007 0.06545 0.07234 0.07296 0.07346 Eigenvalues --- 0.07402 0.07533 0.07542 0.07630 0.07641 Eigenvalues --- 0.07692 0.07901 0.08901 0.09223 0.09471 Eigenvalues --- 0.09933 0.10228 0.10517 0.11137 0.11971 Eigenvalues --- 0.12354 0.12663 0.13037 0.13378 0.13602 Eigenvalues --- 0.13616 0.13895 0.14177 0.14214 0.14607 Eigenvalues --- 0.15843 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16019 0.16230 0.16347 0.17048 0.17171 Eigenvalues --- 0.19106 0.19245 0.19326 0.19521 0.19560 Eigenvalues --- 0.20375 0.20387 0.20394 0.20424 0.20487 Eigenvalues --- 0.20538 0.21159 0.26732 0.27170 0.28030 Eigenvalues --- 0.28192 0.28960 0.29919 0.30842 0.31588 Eigenvalues --- 0.32346 0.32794 0.32805 0.32862 0.32909 Eigenvalues --- 0.32932 0.33004 0.33048 0.33050 0.33053 Eigenvalues --- 0.33063 0.33071 0.33083 0.33100 0.33114 Eigenvalues --- 0.33141 0.33204 0.33210 0.33221 0.33250 Eigenvalues --- 0.33260 0.33274 0.33292 0.33332 0.33343 Eigenvalues --- 0.33352 0.33374 0.33395 0.33424 0.33434 Eigenvalues --- 0.33475 0.33479 0.33479 0.33505 0.33551 Eigenvalues --- 0.33567 0.33591 0.33668 0.33726 0.34066 Eigenvalues --- 0.34280 0.34372 0.34676 RFO step: Lambda=-4.99111089D-03 EMin= 2.29972119D-03 Quartic linear search produced a step of 1.10166. Iteration 1 RMS(Cart)= 0.04765265 RMS(Int)= 0.00058963 Iteration 2 RMS(Cart)= 0.00108773 RMS(Int)= 0.00030227 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00030227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.12885 -0.00076 -0.01164 0.02405 0.01118 5.14003 R2 5.23249 -0.00205 -0.01195 0.01351 -0.00021 5.23228 R3 4.47243 -0.00898 -0.06855 -0.03844 -0.10604 4.36639 R4 4.49364 -0.00961 -0.06821 -0.04207 -0.10946 4.38418 R5 4.39973 -0.01268 -0.08229 -0.04314 -0.12543 4.27429 R6 5.19595 -0.00092 -0.00776 0.02320 0.01375 5.20970 R7 4.48529 -0.00898 -0.07099 -0.03831 -0.10821 4.37709 R8 4.53603 -0.00884 -0.06886 -0.03842 -0.10633 4.42971 R9 4.44495 -0.01173 -0.07921 -0.04146 -0.12067 4.32429 R10 4.54217 -0.00977 -0.07284 -0.03350 -0.10557 4.43660 R11 4.49514 -0.00950 -0.07342 -0.02785 -0.10030 4.39484 R12 4.23811 -0.00559 -0.04323 -0.01280 -0.05585 4.18225 R13 4.24458 -0.00638 -0.04480 -0.02277 -0.06729 4.17729 R14 4.30152 -0.00514 -0.04213 -0.00866 -0.05070 4.25081 R15 4.27380 -0.00591 -0.04453 -0.01859 -0.06290 4.21090 R16 4.23963 -0.00594 -0.04351 -0.01142 -0.05482 4.18481 R17 4.19522 -0.00591 -0.04395 -0.01572 -0.05954 4.13568 R18 3.52916 -0.01401 -0.08403 -0.00913 -0.09315 3.43601 R19 3.51641 -0.01397 -0.08302 -0.00814 -0.09116 3.42525 R20 3.52579 -0.01359 -0.08364 -0.00472 -0.08836 3.43743 R21 3.49639 -0.01087 -0.06773 0.00300 -0.06473 3.43167 R22 3.49734 -0.01070 -0.06778 0.00466 -0.06312 3.43423 R23 3.50067 -0.01050 -0.06684 0.00483 -0.06201 3.43866 R24 3.50174 -0.01072 -0.06764 0.00376 -0.06388 3.43787 R25 3.50242 -0.01050 -0.06759 0.00576 -0.06183 3.44060 R26 3.50219 -0.01067 -0.06740 0.00380 -0.06360 3.43858 R27 2.06800 0.00019 0.00101 -0.00040 0.00061 2.06860 R28 2.71465 -0.00387 -0.02340 0.00728 -0.01650 2.69815 R29 2.69761 -0.00425 -0.02414 0.00748 -0.01690 2.68070 R30 2.06289 0.00033 0.00094 0.00056 0.00150 2.06440 R31 2.70642 -0.00340 -0.02256 0.00841 -0.01467 2.69175 R32 2.85594 -0.00106 -0.01018 0.00845 -0.00173 2.85421 R33 2.72158 -0.00357 -0.02336 0.00691 -0.01659 2.70499 R34 2.87423 -0.00092 -0.01085 0.01029 -0.00056 2.87367 R35 2.71430 -0.00383 -0.02327 0.00628 -0.01710 2.69719 R36 2.08635 -0.00071 -0.00366 0.00110 -0.00256 2.08379 R37 2.08891 -0.00055 -0.00313 0.00130 -0.00182 2.08709 R38 2.08941 -0.00105 -0.00502 0.00097 -0.00405 2.08537 R39 2.09926 -0.00044 -0.00330 0.00218 -0.00112 2.09815 R40 2.92531 -0.00273 -0.01792 0.00725 -0.01067 2.91464 R41 2.90536 -0.00239 -0.01525 0.00614 -0.00911 2.89625 R42 2.07304 0.00036 0.00094 0.00079 0.00173 2.07477 R43 2.69660 -0.00397 -0.02391 0.00662 -0.01748 2.67912 R44 2.06957 0.00034 0.00107 0.00046 0.00153 2.07110 R45 2.08619 -0.00064 -0.00378 0.00172 -0.00206 2.08414 R46 2.08394 -0.00057 -0.00333 0.00147 -0.00186 2.08209 R47 2.08866 -0.00062 -0.00390 0.00201 -0.00189 2.08677 R48 2.08871 -0.00082 -0.00476 0.00204 -0.00272 2.08599 R49 2.08240 -0.00061 -0.00345 0.00141 -0.00204 2.08036 R50 2.08677 -0.00072 -0.00410 0.00169 -0.00240 2.08437 R51 2.08671 -0.00027 -0.00277 0.00248 -0.00030 2.08641 R52 2.08234 -0.00041 -0.00243 0.00114 -0.00130 2.08104 R53 2.08415 -0.00037 -0.00224 0.00109 -0.00116 2.08299 R54 2.08487 -0.00027 -0.00207 0.00143 -0.00065 2.08423 R55 2.08354 -0.00057 -0.00269 0.00056 -0.00213 2.08141 R56 2.08676 -0.00027 -0.00281 0.00256 -0.00025 2.08650 R57 2.08046 -0.00024 -0.00189 0.00141 -0.00049 2.07998 R58 2.08698 -0.00024 -0.00272 0.00259 -0.00013 2.08685 R59 2.08149 -0.00051 -0.00238 0.00041 -0.00197 2.07953 R60 2.08267 -0.00031 -0.00233 0.00161 -0.00072 2.08195 R61 2.08257 -0.00026 -0.00212 0.00161 -0.00051 2.08206 R62 2.08609 -0.00021 -0.00249 0.00243 -0.00006 2.08604 R63 2.07894 -0.00016 -0.00191 0.00187 -0.00003 2.07891 R64 2.08025 -0.00012 -0.00214 0.00249 0.00035 2.08060 R65 2.07903 -0.00105 -0.00450 0.00029 -0.00421 2.07482 R66 2.08630 -0.00024 -0.00264 0.00249 -0.00016 2.08614 R67 2.08477 -0.00036 -0.00236 0.00132 -0.00103 2.08373 R68 2.08126 -0.00022 -0.00193 0.00155 -0.00038 2.08088 R69 2.07804 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-0.00119 0.00187 0.00066 -3.07376 D167 -0.97786 -0.00029 -0.00079 0.00200 0.00120 -0.97666 D168 3.01331 0.00034 0.00226 0.01089 0.01315 3.02646 D169 -1.19684 0.00020 0.00055 0.01066 0.01123 -1.18561 D170 0.89972 0.00024 0.00096 0.01079 0.01176 0.91148 D171 3.10659 -0.00008 -0.00153 -0.00392 -0.00546 3.10113 D172 -1.07416 -0.00005 -0.00079 -0.00483 -0.00563 -1.07978 D173 1.01152 -0.00006 -0.00199 -0.00230 -0.00427 1.00725 D174 0.96212 0.00034 0.00106 0.00071 0.00177 0.96389 D175 3.06455 0.00037 0.00180 -0.00019 0.00160 3.06616 D176 -1.13295 0.00036 0.00060 0.00234 0.00296 -1.12999 D177 -0.88215 -0.00044 -0.00180 -0.01343 -0.01524 -0.89739 D178 1.22028 -0.00041 -0.00105 -0.01433 -0.01540 1.20488 D179 -2.97722 -0.00042 -0.00225 -0.01180 -0.01405 -2.99127 D180 -1.00887 0.00006 0.00171 0.00168 0.00339 -1.00549 D181 1.05438 -0.00005 0.00023 0.00159 0.00182 1.05620 D182 -3.11423 0.00009 0.00145 0.00324 0.00470 -3.10953 D183 1.20741 -0.00025 -0.00084 -0.00372 -0.00458 1.20283 D184 -3.01253 -0.00036 -0.00232 -0.00380 -0.00614 -3.01867 D185 -0.89795 -0.00022 -0.00109 -0.00216 -0.00327 -0.90121 D186 3.04029 0.00031 0.00169 0.00450 0.00620 3.04649 D187 -1.17965 0.00020 0.00021 0.00441 0.00464 -1.17501 D188 0.93493 0.00034 0.00144 0.00606 0.00752 0.94245 D189 1.11573 -0.00001 -0.00033 -0.00173 -0.00205 1.11368 D190 -3.06872 -0.00004 -0.00012 -0.00341 -0.00353 -3.07225 D191 -0.97079 0.00001 0.00033 -0.00271 -0.00238 -0.97317 D192 -1.17416 0.00026 0.00104 0.00631 0.00738 -1.16678 D193 0.92457 0.00023 0.00125 0.00463 0.00590 0.93047 D194 3.02250 0.00028 0.00170 0.00533 0.00705 3.02955 D195 -3.00835 -0.00023 -0.00139 -0.00139 -0.00280 -3.01115 D196 -0.90961 -0.00026 -0.00118 -0.00307 -0.00428 -0.91390 D197 1.18832 -0.00021 -0.00073 -0.00237 -0.00313 1.18518 D198 -0.01592 0.00015 0.00096 0.00158 0.00255 -0.01337 D199 3.09722 0.00002 -0.00338 0.00302 -0.00036 3.09687 D200 -3.10573 -0.00000 0.00345 0.00527 0.00870 -3.09703 D201 0.00741 -0.00013 -0.00088 0.00671 0.00579 0.01320 D202 0.04458 0.00031 0.00258 0.00835 0.01093 0.05551 D203 -3.06156 0.00005 0.00246 0.00052 0.00300 -3.05856 D204 3.13462 0.00046 0.00010 0.00466 0.00481 3.13942 D205 0.02848 0.00021 -0.00001 -0.00316 -0.00312 0.02536 D206 -3.12260 -0.00011 0.00209 -0.00679 -0.00468 -3.12729 D207 -0.00767 0.00005 0.00201 -0.00184 0.00016 -0.00751 D208 -0.00960 -0.00023 -0.00227 -0.00534 -0.00760 -0.01720 D209 3.10534 -0.00007 -0.00234 -0.00039 -0.00276 3.10258 D210 -1.14335 -0.00009 -0.00056 -0.00142 -0.00194 -1.14529 D211 3.04499 0.00003 -0.00021 0.00165 0.00149 3.04648 D212 0.95468 0.00011 0.00040 0.00307 0.00352 0.95820 D213 -2.71884 -0.00027 -0.00086 -0.00906 -0.00996 -2.72879 D214 1.46950 -0.00015 -0.00051 -0.00599 -0.00653 1.46298 D215 -0.62081 -0.00007 0.00010 -0.00457 -0.00449 -0.62531 D216 0.38614 -0.00002 -0.00079 -0.00099 -0.00181 0.38433 D217 -1.70870 0.00010 -0.00044 0.00208 0.00161 -1.70709 D218 2.48417 0.00018 0.00017 0.00350 0.00365 2.48782 D219 -0.06505 -0.00025 -0.00034 -0.00523 -0.00559 -0.07064 D220 3.05509 -0.00005 -0.00214 -0.00045 -0.00260 3.05249 D221 3.11152 -0.00050 -0.00045 -0.01308 -0.01351 3.09802 D222 -0.05152 -0.00029 -0.00224 -0.00830 -0.01052 -0.06204 D223 0.96101 0.00004 -0.00029 -0.00199 -0.00232 0.95869 D224 2.99982 -0.00015 -0.00259 -0.00576 -0.00839 2.99144 D225 -1.13015 -0.00003 -0.00114 0.00106 -0.00011 -1.13026 D226 2.54945 0.00009 -0.00011 -0.00192 -0.00202 2.54744 D227 -1.69492 -0.00010 -0.00240 -0.00569 -0.00808 -1.70300 D228 0.45829 0.00002 -0.00096 0.00113 0.00019 0.45849 D229 -0.56538 -0.00007 0.00001 -0.00685 -0.00683 -0.57221 D230 1.47343 -0.00025 -0.00229 -0.01062 -0.01289 1.46054 D231 -2.65654 -0.00013 -0.00085 -0.00381 -0.00462 -2.66116 D232 -3.05061 0.00010 0.00258 0.00327 0.00588 -3.04473 D233 -0.02903 -0.00008 -0.00235 -0.00645 -0.00873 -0.03777 D234 0.06547 0.00026 0.00253 0.00802 0.01055 0.07602 D235 3.08704 0.00008 -0.00240 -0.00169 -0.00406 3.08298 D236 -0.99126 0.00035 0.00304 0.00245 0.00548 -0.98577 D237 -3.09760 0.00026 0.00224 0.00160 0.00383 -3.09377 D238 1.10567 0.00029 0.00242 0.00217 0.00459 1.11026 D239 1.02333 -0.00012 -0.00179 -0.00126 -0.00305 1.02028 D240 -1.08302 -0.00020 -0.00259 -0.00211 -0.00470 -1.08772 D241 3.12026 -0.00017 -0.00240 -0.00154 -0.00394 3.11631 D242 3.10800 -0.00013 -0.00027 -0.00513 -0.00540 3.10261 D243 1.00166 -0.00021 -0.00107 -0.00598 -0.00705 0.99461 D244 -1.07826 -0.00018 -0.00089 -0.00540 -0.00629 -1.08454 D245 -1.21849 -0.00021 -0.00249 -0.00511 -0.00760 -1.22609 D246 2.99966 -0.00007 -0.00122 -0.00359 -0.00481 2.99485 D247 0.89981 -0.00022 -0.00283 -0.00489 -0.00773 0.89208 D248 2.99479 -0.00003 -0.00019 -0.00211 -0.00230 2.99248 D249 0.92975 0.00011 0.00109 -0.00059 0.00049 0.93025 D250 -1.17010 -0.00004 -0.00053 -0.00189 -0.00243 -1.17253 D251 0.91011 0.00001 -0.00063 0.00180 0.00118 0.91129 D252 -1.15492 0.00015 0.00064 0.00332 0.00397 -1.15095 D253 3.02841 -0.00001 -0.00097 0.00202 0.00105 3.02946 D254 0.06697 0.00020 0.00160 0.01027 0.01185 0.07882 D255 -3.05298 -0.00001 0.00341 0.00544 0.00882 -3.04416 D256 3.08747 0.00000 -0.00343 0.00059 -0.00281 3.08466 D257 -0.03249 -0.00020 -0.00162 -0.00424 -0.00584 -0.03833 Item Value Threshold Converged? Maximum Force 0.014010 0.000450 NO RMS Force 0.002259 0.000300 NO Maximum Displacement 0.208880 0.001800 NO RMS Displacement 0.048094 0.001200 NO Predicted change in Energy=-1.314798D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C19H41P2Pd2RuS3(1+) Framework group C1[X(C19H41P2Pd2RuS3)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 46 0 -0.476163 1.469770 -0.040973 2 46 0 1.698715 -0.153766 0.138915 3 44 0 -0.818597 -1.275583 0.068736 4 16 0 -1.822949 0.332761 1.453088 5 16 0 0.838045 -1.684952 1.648801 6 16 0 1.396347 1.583076 -1.405998 7 15 0 -1.608386 3.427844 -0.036049 8 15 0 3.980984 -0.317165 0.169357 9 6 0 -0.694970 -3.186668 -1.040552 10 1 0 -0.057648 -4.044802 -0.804540 11 6 0 -1.981186 -3.088760 -0.428446 12 1 0 -2.317472 -3.872592 0.254142 13 6 0 -0.183407 -2.174688 -1.892921 14 6 0 -2.805428 -1.954141 -0.677884 15 6 0 1.178439 -2.277613 -2.537935 16 1 0 1.562595 -1.276104 -2.793554 17 1 0 1.119841 -2.874417 -3.465391 18 1 0 1.908472 -2.767164 -1.870726 19 6 0 -4.177775 -1.770029 -0.049210 20 1 0 -4.298551 -0.679149 0.118535 21 6 0 -2.302237 -0.933385 -1.539291 22 1 0 -2.887694 -0.013247 -1.665840 23 6 0 -1.001483 -1.017910 -2.096838 24 1 0 -0.602651 -0.180265 -2.680322 25 6 0 -5.241476 -2.231674 -1.066214 26 1 0 -5.153754 -1.690241 -2.023028 27 1 0 -6.253719 -2.067084 -0.663446 28 1 0 -5.125506 -3.310743 -1.270125 29 6 0 -4.353326 -2.495225 1.289530 30 1 0 -4.392330 -3.588814 1.144472 31 1 0 -5.306115 -2.197086 1.753470 32 1 0 -3.532945 -2.260647 1.988503 33 6 0 4.708403 -1.880458 0.749537 34 1 0 5.808972 -1.836785 0.673136 35 1 0 4.424469 -2.063970 1.797598 36 1 0 4.340523 -2.717984 0.134543 37 6 0 4.685130 -0.166979 -1.502921 38 1 0 4.252775 -0.946388 -2.152562 39 1 0 4.424926 0.812255 -1.934834 40 1 0 5.783190 -0.280091 -1.478980 41 6 0 4.914674 0.914620 1.129537 42 1 0 4.668302 0.825558 2.198582 43 1 0 5.998084 0.750980 0.991879 44 1 0 4.660004 1.932978 0.799303 45 6 0 -0.903932 4.892067 -0.846916 46 1 0 -0.015826 5.232437 -0.290858 47 1 0 -0.595622 4.637464 -1.873582 48 1 0 -1.642681 5.711756 -0.877218 49 6 0 1.582059 -3.308859 1.340984 50 1 0 2.426441 -3.449058 2.032076 51 1 0 0.828224 -4.085543 1.542735 52 1 0 1.933887 -3.389721 0.304083 53 6 0 -2.099338 4.029113 1.607141 54 1 0 -2.683934 4.961526 1.520346 55 1 0 -2.719835 3.256948 2.091511 56 1 0 -1.214058 4.212919 2.235663 57 6 0 -0.916826 0.668624 2.993282 58 1 0 -1.042606 -0.181849 3.679929 59 1 0 0.151609 0.824274 2.784914 60 1 0 -1.349425 1.575453 3.443527 61 6 0 -3.211773 3.184538 -0.861349 62 1 0 -3.058568 2.927915 -1.921579 63 1 0 -3.732885 2.345184 -0.367742 64 1 0 -3.835471 4.093191 -0.793860 65 6 0 2.373878 2.981760 -0.775990 66 1 0 3.418796 2.873351 -1.109528 67 1 0 2.330551 3.013475 0.321750 68 1 0 1.969930 3.915185 -1.197846 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1390356 0.1090556 0.0768000 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1278 symmetry adapted cartesian basis functions of A symmetry. There are 1140 symmetry adapted basis functions of A symmetry. 1140 basis functions, 1858 primitive gaussians, 1278 cartesian basis functions 142 alpha electrons 142 beta electrons nuclear repulsion energy 5048.7198537706 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 115440 NPrTT= 339833 LenC2= 95040 LenP2D= 191457. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1140 RedAO= T EigKep= 5.64D-06 NBF= 1140 NBsUse= 1140 1.00D-06 EigRej= -1.00D+00 NBFU= 1140 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "nbo.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999959 0.000573 0.000095 0.009033 Ang= 1.04 deg. ExpMin= 3.70D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. EnCoef did 7 forward-backward iterations SCF Done: E(RMN15L) = -2974.96096489 A.U. after 14 cycles NFock= 14 Conv=0.59D-08 -V/T= 2.0840 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 115440 NPrTT= 339833 LenC2= 95040 LenP2D= 191457. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 46 -0.001684393 0.001710308 -0.001111273 2 46 0.002380153 -0.000287154 0.000390078 3 44 -0.006186186 -0.006726916 -0.007900265 4 16 0.002908927 0.000254286 -0.001792191 5 16 0.000414217 0.001858518 -0.004326230 6 16 -0.000859161 -0.001257050 0.004192810 7 15 0.000809921 -0.002110072 0.000212693 8 15 -0.002477603 0.000137263 0.000171847 9 6 0.001717905 -0.000693353 0.000828694 10 1 0.000090692 -0.000101626 0.000106436 11 6 0.000137087 -0.000703974 0.003202533 12 1 0.000061396 -0.000049626 0.000086634 13 6 0.003439459 0.000451127 0.001096086 14 6 -0.001118391 0.001725198 0.003192647 15 6 -0.000692836 0.000026963 -0.000415123 16 1 -0.000041381 0.000324119 -0.000002337 17 1 -0.000116061 -0.000053212 -0.000047530 18 1 0.000241566 -0.000266981 0.000758421 19 6 -0.000701952 -0.000104229 -0.000465023 20 1 0.000085415 0.000122609 -0.000060210 21 6 -0.001802186 0.001265484 0.000491024 22 1 0.000060062 0.000008822 0.000063142 23 6 0.001288407 0.002721214 0.000325968 24 1 -0.000086983 0.000042740 -0.000110698 25 6 0.000246216 0.000054569 0.000099535 26 1 0.000068386 0.000071863 -0.000087890 27 1 -0.000098136 -0.000001236 0.000099574 28 1 -0.000043881 -0.000169468 -0.000106525 29 6 0.000282995 0.000132391 -0.000327299 30 1 0.000078201 -0.000314215 -0.000021434 31 1 -0.000098956 0.000077055 0.000018950 32 1 0.000195836 0.000000682 0.000068635 33 6 0.000261396 -0.000665949 0.000313559 34 1 0.000450063 -0.000473815 0.000079953 35 1 0.000273452 -0.000150654 0.000122625 36 1 0.000012316 -0.000316391 0.000072284 37 6 0.000266649 0.000154462 -0.000658806 38 1 0.000044369 -0.000072071 -0.000191093 39 1 0.000064757 0.000246360 -0.000340068 40 1 0.000354807 -0.000040817 -0.000475804 41 6 -0.000136120 0.000623687 0.000287106 42 1 0.000083664 0.000052021 0.000189397 43 1 0.000453400 0.000352702 0.000314607 44 1 0.000212321 0.000278208 0.000222305 45 6 0.000423249 0.000705065 -0.000323077 46 1 0.000071666 0.000267303 -0.000059852 47 1 0.000132318 0.000212683 -0.000193044 48 1 0.000147656 0.000601835 -0.000212403 49 6 -0.000749315 0.000569662 0.002625740 50 1 0.000394550 -0.000637669 0.000080825 51 1 -0.000039834 -0.000942239 -0.000071545 52 1 0.000539739 -0.001006697 -0.001168281 53 6 -0.000339288 0.000376794 0.000632272 54 1 -0.000237633 0.000305772 0.000516407 55 1 -0.000240079 0.000183917 0.000270861 56 1 0.000004343 0.000044386 0.000197632 57 6 -0.001950685 -0.000406134 -0.000794079 58 1 0.000311892 -0.000106428 0.000781280 59 1 0.000892867 0.000113275 0.000878897 60 1 0.000158785 0.000202043 0.000664223 61 6 -0.000657195 0.000089837 -0.000444703 62 1 -0.000176828 -0.000114398 -0.000136326 63 1 -0.000335916 -0.000038707 0.000004288 64 1 -0.000550873 0.000026807 -0.000299918 65 6 -0.000341827 -0.000488159 -0.002113915 66 1 0.000815617 0.000486082 0.000017203 67 1 0.000483309 0.000818083 0.000592934 68 1 0.000403669 0.000603043 -0.000013161 ------------------------------------------------------------------- Cartesian Forces: Max 0.007900265 RMS 0.001248515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002098797 RMS 0.000511884 Search for a local minimum. Step number 3 out of a maximum of 408 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.21D-02 DEPred=-1.31D-02 R= 9.24D-01 TightC=F SS= 1.41D+00 RLast= 5.05D-01 DXNew= 8.4853D-01 1.5151D+00 Trust test= 9.24D-01 RLast= 5.05D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00420 0.00436 Eigenvalues --- 0.00484 0.00552 0.00769 0.01385 0.01766 Eigenvalues --- 0.01948 0.02148 0.02214 0.02372 0.02480 Eigenvalues --- 0.02518 0.02739 0.02804 0.02866 0.02895 Eigenvalues --- 0.03019 0.03177 0.03209 0.03423 0.03445 Eigenvalues --- 0.03675 0.03693 0.03905 0.03957 0.04043 Eigenvalues --- 0.04082 0.04137 0.04405 0.04474 0.04942 Eigenvalues --- 0.05091 0.05214 0.05345 0.05389 0.05486 Eigenvalues --- 0.05488 0.05494 0.05547 0.05583 0.05586 Eigenvalues --- 0.05590 0.05593 0.05616 0.05622 0.05629 Eigenvalues --- 0.05642 0.05685 0.05716 0.05736 0.05756 Eigenvalues --- 0.05785 0.06453 0.07066 0.07071 0.07121 Eigenvalues --- 0.07158 0.07361 0.07392 0.07435 0.07459 Eigenvalues --- 0.07470 0.07701 0.08996 0.09309 0.09400 Eigenvalues --- 0.10124 0.10241 0.10503 0.11117 0.11826 Eigenvalues --- 0.12305 0.12631 0.13159 0.13438 0.13601 Eigenvalues --- 0.13609 0.13962 0.14228 0.14258 0.14742 Eigenvalues --- 0.15738 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16009 Eigenvalues --- 0.16045 0.16308 0.16319 0.17017 0.17286 Eigenvalues --- 0.19063 0.19204 0.19365 0.19536 0.19632 Eigenvalues --- 0.20376 0.20387 0.20425 0.20430 0.20488 Eigenvalues --- 0.20538 0.22671 0.26877 0.27185 0.28057 Eigenvalues --- 0.28217 0.29416 0.30051 0.30861 0.31528 Eigenvalues --- 0.32348 0.32714 0.32814 0.32866 0.32910 Eigenvalues --- 0.32933 0.33005 0.33049 0.33050 0.33053 Eigenvalues --- 0.33064 0.33071 0.33085 0.33100 0.33116 Eigenvalues --- 0.33153 0.33205 0.33210 0.33222 0.33250 Eigenvalues --- 0.33260 0.33279 0.33301 0.33333 0.33343 Eigenvalues --- 0.33354 0.33375 0.33395 0.33432 0.33446 Eigenvalues --- 0.33475 0.33479 0.33479 0.33519 0.33556 Eigenvalues --- 0.33567 0.33633 0.33643 0.33807 0.34066 Eigenvalues --- 0.34280 0.34371 0.34676 RFO step: Lambda=-1.29099250D-03 EMin= 2.29796757D-03 Quartic linear search produced a step of 0.04301. Iteration 1 RMS(Cart)= 0.02151562 RMS(Int)= 0.00016815 Iteration 2 RMS(Cart)= 0.00026591 RMS(Int)= 0.00005404 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005404 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.14003 0.00152 0.00048 0.02080 0.02113 5.16116 R2 5.23228 0.00058 -0.00001 0.02270 0.02243 5.25471 R3 4.36639 -0.00026 -0.00456 -0.00865 -0.01311 4.35328 R4 4.38418 -0.00013 -0.00471 -0.00591 -0.01047 4.37371 R5 4.27429 0.00097 -0.00539 0.00544 0.00005 4.27434 R6 5.20970 0.00081 0.00059 0.02550 0.02589 5.23559 R7 4.37709 -0.00029 -0.00465 -0.01286 -0.01740 4.35969 R8 4.42971 -0.00037 -0.00457 -0.01252 -0.01694 4.41277 R9 4.32429 -0.00014 -0.00519 -0.00315 -0.00834 4.31595 R10 4.43660 -0.00073 -0.00454 -0.00790 -0.01235 4.42425 R11 4.39484 -0.00061 -0.00431 -0.01001 -0.01420 4.38064 R12 4.18225 -0.00071 -0.00240 -0.01231 -0.01466 4.16760 R13 4.17729 -0.00066 -0.00289 -0.01603 -0.01885 4.15844 R14 4.25081 -0.00100 -0.00218 -0.01978 -0.02193 4.22888 R15 4.21090 -0.00046 -0.00271 -0.01311 -0.01577 4.19513 R16 4.18481 -0.00035 -0.00236 -0.00482 -0.00717 4.17764 R17 4.13568 -0.00080 -0.00256 -0.01311 -0.01564 4.12003 R18 3.43601 0.00097 -0.00401 0.00178 -0.00222 3.43379 R19 3.42525 0.00159 -0.00392 0.00499 0.00107 3.42631 R20 3.43743 0.00128 -0.00380 0.00331 -0.00049 3.43694 R21 3.43167 0.00210 -0.00278 0.00744 0.00466 3.43632 R22 3.43423 0.00198 -0.00271 0.00682 0.00411 3.43833 R23 3.43866 0.00190 -0.00267 0.00649 0.00382 3.44249 R24 3.43787 0.00198 -0.00275 0.00690 0.00415 3.44201 R25 3.44060 0.00184 -0.00266 0.00611 0.00346 3.44405 R26 3.43858 0.00173 -0.00274 0.00566 0.00293 3.44151 R27 2.06860 0.00015 0.00003 0.00052 0.00055 2.06915 R28 2.69815 0.00097 -0.00071 0.00378 0.00297 2.70112 R29 2.68070 0.00052 -0.00073 0.00251 0.00171 2.68241 R30 2.06440 0.00007 0.00006 0.00024 0.00030 2.06470 R31 2.69175 0.00108 -0.00063 0.00364 0.00289 2.69464 R32 2.85421 -0.00068 -0.00007 -0.00302 -0.00310 2.85112 R33 2.70499 0.00149 -0.00071 0.00448 0.00374 2.70873 R34 2.87367 -0.00034 -0.00002 -0.00200 -0.00203 2.87164 R35 2.69719 0.00095 -0.00074 0.00190 0.00117 2.69836 R36 2.08379 0.00028 -0.00011 0.00069 0.00058 2.08438 R37 2.08709 0.00007 -0.00008 0.00005 -0.00003 2.08706 R38 2.08537 0.00073 -0.00017 0.00206 0.00189 2.08725 R39 2.09815 0.00010 -0.00005 0.00011 0.00006 2.09820 R40 2.91464 -0.00010 -0.00046 -0.00145 -0.00190 2.91273 R41 2.89625 -0.00023 -0.00039 -0.00174 -0.00213 2.89412 R42 2.07477 -0.00003 0.00007 -0.00008 -0.00000 2.07476 R43 2.67912 0.00145 -0.00075 0.00379 0.00301 2.68213 R44 2.07110 0.00006 0.00007 0.00022 0.00029 2.07139 R45 2.08414 0.00012 -0.00009 0.00015 0.00006 2.08419 R46 2.08209 0.00013 -0.00008 0.00020 0.00012 2.08221 R47 2.08677 0.00018 -0.00008 0.00032 0.00023 2.08701 R48 2.08599 0.00031 -0.00012 0.00070 0.00059 2.08657 R49 2.08036 0.00011 -0.00009 0.00016 0.00007 2.08043 R50 2.08437 0.00019 -0.00010 0.00035 0.00024 2.08462 R51 2.08641 0.00041 -0.00001 0.00108 0.00107 2.08748 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-3.05794 D204 3.13942 -0.00032 0.00021 -0.01024 -0.01003 3.12939 D205 0.02536 -0.00025 -0.00013 -0.01085 -0.01098 0.01438 D206 -3.12729 -0.00014 -0.00020 -0.00346 -0.00367 -3.13096 D207 -0.00751 0.00002 0.00001 0.00063 0.00063 -0.00689 D208 -0.01720 -0.00019 -0.00033 -0.00397 -0.00429 -0.02149 D209 3.10258 -0.00004 -0.00012 0.00013 0.00000 3.10258 D210 -1.14529 0.00005 -0.00008 -0.00216 -0.00223 -1.14752 D211 3.04648 -0.00003 0.00006 -0.00364 -0.00356 3.04292 D212 0.95820 -0.00005 0.00015 -0.00406 -0.00390 0.95430 D213 -2.72879 0.00006 -0.00043 -0.00207 -0.00250 -2.73129 D214 1.46298 -0.00001 -0.00028 -0.00355 -0.00383 1.45914 D215 -0.62531 -0.00003 -0.00019 -0.00398 -0.00417 -0.62948 D216 0.38433 -0.00000 -0.00008 -0.00146 -0.00154 0.38278 D217 -1.70709 -0.00008 0.00007 -0.00294 -0.00288 -1.70996 D218 2.48782 -0.00010 0.00016 -0.00337 -0.00322 2.48460 D219 -0.07064 0.00006 -0.00024 0.00350 0.00325 -0.06739 D220 3.05249 -0.00000 -0.00011 0.00180 0.00168 3.05417 D221 3.09802 0.00013 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D239 1.02028 -0.00006 -0.00013 -0.00255 -0.00268 1.01760 D240 -1.08772 -0.00004 -0.00020 -0.00213 -0.00233 -1.09005 D241 3.11631 -0.00006 -0.00017 -0.00246 -0.00263 3.11368 D242 3.10261 0.00020 -0.00023 0.00169 0.00146 3.10406 D243 0.99461 0.00022 -0.00030 0.00211 0.00181 0.99642 D244 -1.08454 0.00021 -0.00027 0.00177 0.00150 -1.08305 D245 -1.22609 -0.00001 -0.00033 -0.00005 -0.00037 -1.22646 D246 2.99485 -0.00006 -0.00021 -0.00096 -0.00117 2.99369 D247 0.89208 -0.00007 -0.00033 -0.00114 -0.00147 0.89061 D248 2.99248 0.00010 -0.00010 0.00108 0.00098 2.99346 D249 0.93025 0.00005 0.00002 0.00016 0.00019 0.93043 D250 -1.17253 0.00005 -0.00010 -0.00002 -0.00012 -1.17265 D251 0.91129 0.00000 0.00005 -0.00247 -0.00242 0.90887 D252 -1.15095 -0.00005 0.00017 -0.00338 -0.00321 -1.15416 D253 3.02946 -0.00006 0.00005 -0.00356 -0.00352 3.02594 D254 0.07882 0.00017 0.00051 0.00583 0.00633 0.08516 D255 -3.04416 0.00024 0.00038 0.00754 0.00791 -3.03625 D256 3.08466 -0.00012 -0.00012 -0.00484 -0.00495 3.07971 D257 -0.03833 -0.00006 -0.00025 -0.00313 -0.00337 -0.04170 Item Value Threshold Converged? Maximum Force 0.002099 0.000450 NO RMS Force 0.000512 0.000300 NO Maximum Displacement 0.106736 0.001800 NO RMS Displacement 0.021533 0.001200 NO Predicted change in Energy=-7.223076D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C19H41P2Pd2RuS3(1+) Framework group C1[X(C19H41P2Pd2RuS3)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 46 0 -0.470950 1.477126 -0.040686 2 46 0 1.705779 -0.163027 0.135430 3 44 0 -0.829088 -1.278601 0.058503 4 16 0 -1.815822 0.333919 1.439595 5 16 0 0.829865 -1.692744 1.623790 6 16 0 1.410012 1.584434 -1.385017 7 15 0 -1.596869 3.438831 -0.028979 8 15 0 3.983133 -0.331315 0.174789 9 6 0 -0.711590 -3.184446 -1.045003 10 1 0 -0.075863 -4.044009 -0.808536 11 6 0 -1.995636 -3.080580 -0.425704 12 1 0 -2.331109 -3.861906 0.260405 13 6 0 -0.195132 -2.170479 -1.893553 14 6 0 -2.817280 -1.941763 -0.673314 15 6 0 1.166965 -2.275158 -2.533903 16 1 0 1.552662 -1.273443 -2.787718 17 1 0 1.110619 -2.872650 -3.461037 18 1 0 1.892499 -2.765395 -1.860668 19 6 0 -4.186632 -1.753864 -0.041829 20 1 0 -4.302022 -0.662973 0.129790 21 6 0 -2.314562 -0.924365 -1.539977 22 1 0 -2.895797 -0.001033 -1.662646 23 6 0 -1.012134 -1.010489 -2.097420 24 1 0 -0.611314 -0.172043 -2.678674 25 6 0 -5.253591 -2.208459 -1.057067 26 1 0 -5.166953 -1.662470 -2.011422 27 1 0 -6.264166 -2.043097 -0.650272 28 1 0 -5.141411 -3.286913 -1.266935 29 6 0 -4.356821 -2.484747 1.293217 30 1 0 -4.399728 -3.577804 1.142981 31 1 0 -5.305904 -2.185551 1.764105 32 1 0 -3.531092 -2.256516 1.988186 33 6 0 4.707188 -1.906788 0.732695 34 1 0 5.807894 -1.874154 0.645368 35 1 0 4.434800 -2.099335 1.782215 36 1 0 4.326431 -2.737060 0.115290 37 6 0 4.695726 -0.151303 -1.492952 38 1 0 4.262249 -0.916022 -2.159357 39 1 0 4.441586 0.836941 -1.908737 40 1 0 5.793707 -0.269991 -1.471282 41 6 0 4.909340 0.884703 1.164790 42 1 0 4.655203 0.774874 2.230268 43 1 0 5.995291 0.727992 1.035368 44 1 0 4.656690 1.910004 0.854742 45 6 0 -0.864763 4.911481 -0.804855 46 1 0 0.012344 5.239709 -0.224387 47 1 0 -0.532572 4.669769 -1.827385 48 1 0 -1.594676 5.739329 -0.843139 49 6 0 1.549382 -3.333755 1.346648 50 1 0 2.392303 -3.478497 2.039560 51 1 0 0.785603 -4.098081 1.563429 52 1 0 1.900614 -3.448080 0.310584 53 6 0 -2.119071 4.023847 1.612849 54 1 0 -2.687183 4.967391 1.531109 55 1 0 -2.763581 3.255799 2.071951 56 1 0 -1.246679 4.183442 2.265755 57 6 0 -0.934853 0.647952 2.997497 58 1 0 -1.082141 -0.204394 3.678869 59 1 0 0.141584 0.793210 2.819388 60 1 0 -1.364233 1.555526 3.450591 61 6 0 -3.185395 3.217174 -0.892686 62 1 0 -3.011497 2.959506 -1.949599 63 1 0 -3.729136 2.383373 -0.413834 64 1 0 -3.802792 4.131653 -0.840521 65 6 0 2.407641 2.981006 -0.783207 66 1 0 3.453238 2.851949 -1.110845 67 1 0 2.366936 3.045570 0.314037 68 1 0 2.023750 3.912945 -1.227775 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1388319 0.1089658 0.0765819 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1278 symmetry adapted cartesian basis functions of A symmetry. There are 1140 symmetry adapted basis functions of A symmetry. 1140 basis functions, 1858 primitive gaussians, 1278 cartesian basis functions 142 alpha electrons 142 beta electrons nuclear repulsion energy 5047.2920100858 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 115440 NPrTT= 339833 LenC2= 94984 LenP2D= 191346. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1140 RedAO= T EigKep= 5.75D-06 NBF= 1140 NBsUse= 1140 1.00D-06 EigRej= -1.00D+00 NBFU= 1140 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "nbo.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999996 -0.001549 0.000683 0.002116 Ang= -0.31 deg. ExpMin= 3.70D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RMN15L) = -2974.96189554 A.U. after 14 cycles NFock= 14 Conv=0.39D-08 -V/T= 2.0840 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 115440 NPrTT= 339833 LenC2= 94984 LenP2D= 191346. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 46 -0.000192633 0.001085045 -0.000164499 2 46 0.000667868 0.000207187 0.000282395 3 44 -0.003889884 -0.003625323 -0.006149628 4 16 0.000418038 0.000317736 0.000116419 5 16 0.000921759 -0.000312941 -0.001382172 6 16 0.000307272 -0.000139770 0.001865856 7 15 -0.000128915 -0.000609486 0.000169881 8 15 -0.000577922 -0.000072980 0.000076801 9 6 0.001048949 -0.000712001 0.000642989 10 1 -0.000101095 0.000056263 0.000015406 11 6 0.000462328 -0.000699269 0.001976990 12 1 0.000144507 0.000025294 -0.000096098 13 6 0.001310399 0.000270948 0.000543735 14 6 -0.000626668 0.001013623 0.001660151 15 6 0.000182408 -0.000138249 -0.000240669 16 1 0.000074256 0.000073898 -0.000020399 17 1 0.000042258 -0.000023418 -0.000024790 18 1 0.000117739 0.000044245 0.000224982 19 6 -0.000230558 0.000060841 -0.000348250 20 1 -0.000063500 -0.000042585 0.000035580 21 6 -0.000890808 0.000738452 0.000235005 22 1 -0.000007298 0.000021380 0.000034159 23 6 0.000752711 0.001702175 0.000089872 24 1 -0.000000550 0.000000264 -0.000042651 25 6 -0.000108856 -0.000034648 -0.000145377 26 1 -0.000005407 0.000042773 -0.000089335 27 1 -0.000105745 -0.000007073 0.000027973 28 1 -0.000010230 -0.000087417 -0.000047800 29 6 -0.000165628 0.000008442 0.000281167 30 1 -0.000030679 -0.000081822 -0.000004369 31 1 -0.000054712 -0.000031105 0.000138497 32 1 0.000091948 0.000033070 0.000118590 33 6 0.000340032 -0.000506020 0.000009689 34 1 0.000064490 -0.000132191 0.000039118 35 1 -0.000076247 -0.000014754 0.000177519 36 1 -0.000193459 -0.000138453 -0.000033829 37 6 0.000366782 0.000117071 -0.000633985 38 1 -0.000087167 -0.000119767 -0.000056901 39 1 0.000093142 -0.000204055 -0.000078695 40 1 0.000028443 0.000008544 -0.000113777 41 6 0.000182180 0.000442501 0.000341128 42 1 -0.000048840 -0.000060466 0.000095927 43 1 0.000069169 0.000095415 0.000100007 44 1 -0.000062333 0.000157286 -0.000055129 45 6 0.000333865 0.000564636 -0.000326090 46 1 0.000261907 -0.000045078 0.000054073 47 1 -0.000006123 0.000017112 -0.000087036 48 1 0.000044159 0.000073810 -0.000023519 49 6 0.000063980 -0.000375454 0.001280054 50 1 0.000236746 0.000043000 0.000017433 51 1 -0.000146238 -0.000107121 -0.000089210 52 1 0.000344429 -0.000289858 -0.000203569 53 6 -0.000403679 0.000398374 0.000509752 54 1 -0.000000044 0.000016441 0.000087037 55 1 -0.000033152 -0.000118991 0.000155545 56 1 0.000093738 -0.000000673 0.000026073 57 6 -0.000542437 0.000054097 0.000234186 58 1 0.000014956 -0.000158920 0.000014286 59 1 0.000185061 0.000022985 0.000198587 60 1 -0.000070265 0.000171641 0.000082317 61 6 -0.000555356 0.000124830 -0.000377141 62 1 -0.000011862 -0.000078822 -0.000052878 63 1 -0.000070950 -0.000056831 0.000103576 64 1 -0.000083803 -0.000045971 -0.000045037 65 6 0.000233247 0.000469041 -0.001434538 66 1 0.000017138 0.000107775 0.000156247 67 1 0.000079266 0.000233806 0.000173755 68 1 -0.000012128 0.000251513 -0.000025387 ------------------------------------------------------------------- Cartesian Forces: Max 0.006149628 RMS 0.000708092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001484133 RMS 0.000286638 Search for a local minimum. Step number 4 out of a maximum of 408 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -9.31D-04 DEPred=-7.22D-04 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 2.07D-01 DXNew= 1.4270D+00 6.2214D-01 Trust test= 1.29D+00 RLast= 2.07D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00221 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00255 0.00420 0.00437 Eigenvalues --- 0.00481 0.00551 0.00767 0.01279 0.01749 Eigenvalues --- 0.01943 0.02091 0.02204 0.02347 0.02452 Eigenvalues --- 0.02514 0.02635 0.02791 0.02865 0.02913 Eigenvalues --- 0.03033 0.03158 0.03196 0.03381 0.03423 Eigenvalues --- 0.03470 0.03696 0.03777 0.03992 0.04045 Eigenvalues --- 0.04105 0.04186 0.04316 0.04425 0.04479 Eigenvalues --- 0.04934 0.05088 0.05350 0.05393 0.05454 Eigenvalues --- 0.05456 0.05469 0.05481 0.05512 0.05553 Eigenvalues --- 0.05564 0.05582 0.05590 0.05609 0.05617 Eigenvalues --- 0.05643 0.05674 0.05709 0.05736 0.05740 Eigenvalues --- 0.05772 0.06405 0.07003 0.07041 0.07079 Eigenvalues --- 0.07081 0.07311 0.07339 0.07354 0.07409 Eigenvalues --- 0.07441 0.07632 0.08977 0.09328 0.09412 Eigenvalues --- 0.10182 0.10292 0.10593 0.11129 0.11708 Eigenvalues --- 0.12272 0.12609 0.13046 0.13388 0.13588 Eigenvalues --- 0.13616 0.13988 0.14254 0.14286 0.14761 Eigenvalues --- 0.15811 0.15939 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16014 Eigenvalues --- 0.16131 0.16292 0.16412 0.17001 0.17249 Eigenvalues --- 0.18955 0.19208 0.19357 0.19508 0.19622 Eigenvalues --- 0.20377 0.20387 0.20424 0.20488 0.20530 Eigenvalues --- 0.20566 0.22346 0.26603 0.27174 0.27853 Eigenvalues --- 0.28195 0.28564 0.29951 0.30966 0.31540 Eigenvalues --- 0.32348 0.32738 0.32808 0.32863 0.32908 Eigenvalues --- 0.32933 0.33004 0.33048 0.33050 0.33055 Eigenvalues --- 0.33063 0.33071 0.33082 0.33100 0.33115 Eigenvalues --- 0.33151 0.33205 0.33209 0.33218 0.33247 Eigenvalues --- 0.33260 0.33288 0.33323 0.33330 0.33343 Eigenvalues --- 0.33351 0.33374 0.33391 0.33433 0.33458 Eigenvalues --- 0.33475 0.33478 0.33485 0.33506 0.33560 Eigenvalues --- 0.33567 0.33600 0.33642 0.33681 0.34066 Eigenvalues --- 0.34279 0.34381 0.34682 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-9.15127385D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.68903 -0.68903 Iteration 1 RMS(Cart)= 0.03182345 RMS(Int)= 0.00036901 Iteration 2 RMS(Cart)= 0.00058915 RMS(Int)= 0.00009751 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00009751 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.16116 0.00072 0.01456 0.00963 0.02396 5.18511 R2 5.25471 0.00044 0.01546 0.01869 0.03381 5.28852 R3 4.35328 0.00042 -0.00903 0.00255 -0.00634 4.34694 R4 4.37371 0.00047 -0.00721 0.00154 -0.00546 4.36825 R5 4.27434 0.00050 0.00003 0.00228 0.00231 4.27665 R6 5.23559 0.00038 0.01784 0.01267 0.03019 5.26578 R7 4.35969 0.00026 -0.01199 -0.00183 -0.01367 4.34602 R8 4.41277 0.00047 -0.01167 0.00289 -0.00853 4.40423 R9 4.31595 0.00011 -0.00574 -0.00019 -0.00593 4.31002 R10 4.42425 0.00067 -0.00851 0.00757 -0.00086 4.42339 R11 4.38064 0.00097 -0.00978 0.01110 0.00155 4.38219 R12 4.16760 -0.00033 -0.01010 -0.00741 -0.01741 4.15018 R13 4.15844 -0.00031 -0.01299 -0.01090 -0.02374 4.13470 R14 4.22888 -0.00046 -0.01511 -0.01053 -0.02559 4.20329 R15 4.19513 -0.00005 -0.01087 -0.00646 -0.01724 4.17789 R16 4.17764 -0.00017 -0.00494 -0.00350 -0.00842 4.16922 R17 4.12003 -0.00039 -0.01078 -0.00853 -0.01926 4.10077 R18 3.43379 0.00027 -0.00153 -0.00136 -0.00289 3.43089 R19 3.42631 0.00071 0.00074 0.00147 0.00221 3.42852 R20 3.43694 0.00063 -0.00034 0.00116 0.00082 3.43776 R21 3.43632 0.00091 0.00321 0.00256 0.00577 3.44209 R22 3.43833 0.00090 0.00283 0.00258 0.00541 3.44374 R23 3.44249 0.00080 0.00264 0.00199 0.00463 3.44711 R24 3.44201 0.00080 0.00286 0.00185 0.00471 3.44672 R25 3.44405 0.00094 0.00238 0.00313 0.00551 3.44956 R26 3.44151 0.00076 0.00202 0.00184 0.00386 3.44537 R27 2.06915 -0.00010 0.00038 -0.00056 -0.00018 2.06897 R28 2.70112 0.00042 0.00204 0.00234 0.00413 2.70525 R29 2.68241 0.00047 0.00118 0.00232 0.00336 2.68577 R30 2.06470 -0.00012 0.00021 -0.00060 -0.00039 2.06431 R31 2.69464 0.00089 0.00199 0.00393 0.00573 2.70037 R32 2.85112 0.00040 -0.00214 0.00226 0.00012 2.85124 R33 2.70873 0.00093 0.00258 0.00339 0.00591 2.71464 R34 2.87164 0.00060 -0.00140 0.00311 0.00171 2.87335 R35 2.69836 0.00073 0.00080 0.00244 0.00325 2.70161 R36 2.08438 0.00010 0.00040 0.00014 0.00054 2.08491 R37 2.08706 0.00003 -0.00002 -0.00000 -0.00002 2.08703 R38 2.08725 0.00020 0.00130 0.00026 0.00156 2.08881 R39 2.09820 -0.00003 0.00004 -0.00033 -0.00029 2.09791 R40 2.91273 0.00035 -0.00131 0.00159 0.00028 2.91301 R41 2.89412 0.00051 -0.00147 0.00263 0.00116 2.89528 R42 2.07476 0.00002 -0.00000 0.00013 0.00013 2.07489 R43 2.68213 0.00093 0.00207 0.00309 0.00511 2.68724 R44 2.07139 0.00002 0.00020 0.00009 0.00029 2.07168 R45 2.08419 0.00010 0.00004 0.00027 0.00031 2.08450 R46 2.08221 0.00011 0.00008 0.00032 0.00040 2.08261 R47 2.08701 0.00009 0.00016 0.00017 0.00033 2.08734 R48 2.08657 0.00008 0.00040 -0.00001 0.00040 2.08697 R49 2.08043 0.00010 0.00005 0.00029 0.00034 2.08076 R50 2.08462 0.00015 0.00017 0.00046 0.00063 2.08524 R51 2.08748 0.00005 0.00074 -0.00017 0.00057 2.08805 R52 2.08107 0.00019 0.00002 0.00079 0.00081 2.08188 R53 2.08343 0.00019 0.00030 0.00070 0.00100 2.08443 R54 2.08453 0.00015 0.00021 0.00056 0.00076 2.08529 R55 2.08221 -0.00018 0.00055 -0.00121 -0.00065 2.08155 R56 2.08737 0.00003 0.00060 -0.00025 0.00035 2.08772 R57 2.08032 0.00011 0.00024 0.00035 0.00059 2.08091 R58 2.08778 0.00005 0.00064 -0.00016 0.00048 2.08826 R59 2.07973 0.00017 0.00014 0.00068 0.00082 2.08055 R60 2.08213 0.00022 0.00012 0.00091 0.00103 2.08316 R61 2.08242 0.00008 0.00025 0.00016 0.00041 2.08283 R62 2.08690 0.00002 0.00060 -0.00025 0.00035 2.08725 R63 2.08007 0.00019 0.00080 0.00051 0.00131 2.08138 R64 2.08260 0.00016 0.00138 0.00015 0.00154 2.08413 R65 2.07858 0.00033 0.00259 0.00047 0.00307 2.08165 R66 2.08702 0.00001 0.00061 -0.00034 0.00027 2.08729 R67 2.08390 0.00017 0.00012 0.00065 0.00076 2.08466 R68 2.08112 0.00009 0.00017 0.00027 0.00044 2.08156 R69 2.08081 0.00013 0.00109 0.00016 0.00125 2.08206 R70 2.08002 0.00015 0.00138 0.00010 0.00149 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D240 -1.09005 0.00002 -0.00160 -0.00093 -0.00253 -1.09258 D241 3.11368 0.00001 -0.00181 -0.00098 -0.00279 3.11089 D242 3.10406 -0.00007 0.00100 -0.00448 -0.00347 3.10059 D243 0.99642 -0.00007 0.00124 -0.00449 -0.00324 0.99317 D244 -1.08305 -0.00007 0.00103 -0.00454 -0.00350 -1.08655 D245 -1.22646 0.00001 -0.00026 -0.00384 -0.00410 -1.23056 D246 2.99369 0.00000 -0.00080 -0.00373 -0.00454 2.98915 D247 0.89061 -0.00000 -0.00101 -0.00379 -0.00481 0.88580 D248 2.99346 -0.00002 0.00068 -0.00377 -0.00309 2.99037 D249 0.93043 -0.00002 0.00013 -0.00367 -0.00354 0.92690 D250 -1.17265 -0.00003 -0.00008 -0.00372 -0.00380 -1.17645 D251 0.90887 0.00001 -0.00167 -0.00102 -0.00269 0.90619 D252 -1.15416 0.00000 -0.00221 -0.00091 -0.00313 -1.15729 D253 3.02594 -0.00000 -0.00243 -0.00097 -0.00339 3.02255 D254 0.08516 0.00012 0.00436 0.00465 0.00900 0.09416 D255 -3.03625 0.00015 0.00545 0.00520 0.01064 -3.02561 D256 3.07971 -0.00004 -0.00341 -0.00177 -0.00516 3.07455 D257 -0.04170 -0.00001 -0.00232 -0.00121 -0.00352 -0.04522 Item Value Threshold Converged? Maximum Force 0.001484 0.000450 NO RMS Force 0.000287 0.000300 YES Maximum Displacement 0.193798 0.001800 NO RMS Displacement 0.031858 0.001200 NO Predicted change in Energy=-4.963508D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C19H41P2Pd2RuS3(1+) Framework group C1[X(C19H41P2Pd2RuS3)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 46 0 -0.476429 1.486167 -0.041559 2 46 0 1.713492 -0.157510 0.135229 3 44 0 -0.831632 -1.288415 0.044938 4 16 0 -1.822970 0.326548 1.419086 5 16 0 0.834591 -1.690906 1.606750 6 16 0 1.414727 1.600062 -1.365928 7 15 0 -1.606824 3.446624 -0.019814 8 15 0 3.987164 -0.331898 0.178760 9 6 0 -0.698395 -3.189369 -1.046778 10 1 0 -0.057546 -4.043648 -0.805494 11 6 0 -1.982766 -3.089445 -0.422470 12 1 0 -2.310589 -3.870018 0.267852 13 6 0 -0.182612 -2.169436 -1.891560 14 6 0 -2.813477 -1.954255 -0.673927 15 6 0 1.186083 -2.263851 -2.519468 16 1 0 1.563673 -1.259353 -2.775702 17 1 0 1.145919 -2.868623 -3.442701 18 1 0 1.909333 -2.740479 -1.832779 19 6 0 -4.186532 -1.773057 -0.046355 20 1 0 -4.311090 -0.682019 0.116704 21 6 0 -2.317291 -0.937526 -1.547942 22 1 0 -2.902310 -0.016422 -1.669972 23 6 0 -1.009082 -1.013148 -2.100241 24 1 0 -0.611419 -0.170833 -2.678346 25 6 0 -5.247736 -2.243171 -1.060780 26 1 0 -5.164516 -1.701156 -2.017891 27 1 0 -6.260612 -2.084969 -0.656292 28 1 0 -5.125779 -3.321746 -1.265437 29 6 0 -4.353144 -2.493976 1.295248 30 1 0 -4.390213 -3.588645 1.153907 31 1 0 -5.303509 -2.196482 1.765044 32 1 0 -3.528039 -2.255941 1.988192 33 6 0 4.696757 -1.893146 0.799801 34 1 0 5.796948 -1.886938 0.697583 35 1 0 4.435372 -2.032218 1.860954 36 1 0 4.291477 -2.744982 0.228130 37 6 0 4.702367 -0.228311 -1.497530 38 1 0 4.263222 -1.020051 -2.128389 39 1 0 4.453972 0.740450 -1.959188 40 1 0 5.799829 -0.353013 -1.474043 41 6 0 4.913892 0.919211 1.127446 42 1 0 4.652851 0.848918 2.194915 43 1 0 6.001047 0.757867 1.012458 44 1 0 4.664896 1.933564 0.779237 45 6 0 -0.858304 4.922229 -0.781450 46 1 0 0.031009 5.225826 -0.205126 47 1 0 -0.539219 4.691254 -1.810844 48 1 0 -1.572553 5.764516 -0.800937 49 6 0 1.564858 -3.336672 1.383525 50 1 0 2.384838 -3.468070 2.107051 51 1 0 0.795070 -4.099351 1.588666 52 1 0 1.954409 -3.477048 0.362750 53 6 0 -2.135209 4.024447 1.625753 54 1 0 -2.703736 4.968459 1.550667 55 1 0 -2.779459 3.253687 2.081633 56 1 0 -1.263511 4.180819 2.280752 57 6 0 -0.984498 0.632498 3.000093 58 1 0 -1.146594 -0.226065 3.671292 59 1 0 0.097386 0.783607 2.858802 60 1 0 -1.429995 1.534347 3.450711 61 6 0 -3.193215 3.236073 -0.895309 62 1 0 -3.014592 2.968730 -1.949200 63 1 0 -3.748515 2.410449 -0.414776 64 1 0 -3.804642 4.155309 -0.854791 65 6 0 2.405966 3.020570 -0.810024 66 1 0 3.455829 2.882418 -1.120905 67 1 0 2.357686 3.134342 0.283671 68 1 0 2.027935 3.935398 -1.295133 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1381299 0.1088127 0.0762314 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1278 symmetry adapted cartesian basis functions of A symmetry. There are 1140 symmetry adapted basis functions of A symmetry. 1140 basis functions, 1858 primitive gaussians, 1278 cartesian basis functions 142 alpha electrons 142 beta electrons nuclear repulsion energy 5041.4233217027 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 115440 NPrTT= 339833 LenC2= 94874 LenP2D= 191083. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1140 RedAO= T EigKep= 5.96D-06 NBF= 1140 NBsUse= 1140 1.00D-06 EigRej= -1.00D+00 NBFU= 1140 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "nbo.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 0.000336 0.000978 -0.000923 Ang= 0.16 deg. ExpMin= 3.70D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. EnCoef did 2 forward-backward iterations SCF Done: E(RMN15L) = -2974.96223525 A.U. after 14 cycles NFock= 14 Conv=0.43D-08 -V/T= 2.0841 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 115440 NPrTT= 339833 LenC2= 94874 LenP2D= 191083. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 46 0.001014260 -0.000322091 0.000488533 2 46 -0.000743455 0.001769659 -0.000025953 3 44 -0.000625603 -0.000112099 -0.002396546 4 16 -0.001616431 0.000439399 0.000759734 5 16 0.000774570 -0.000887036 0.000662751 6 16 0.000520739 0.000763526 0.000030708 7 15 -0.000718646 0.000519288 0.000000541 8 15 0.001007466 -0.000956831 0.000057535 9 6 0.000224540 0.000111176 0.000414946 10 1 0.000299169 0.000039482 0.000208139 11 6 0.000179218 0.000049173 0.000048493 12 1 -0.000064067 -0.000053777 0.000030325 13 6 -0.000796706 0.000238073 -0.000141914 14 6 -0.000083462 -0.000076664 0.000159141 15 6 0.000295943 -0.000211530 0.000083550 16 1 0.000033688 -0.000045823 0.000011526 17 1 0.000042562 -0.000010672 0.000031124 18 1 -0.000074804 0.000047659 0.000004973 19 6 0.000172373 0.000178656 -0.000080187 20 1 -0.000009492 0.000001597 0.000045433 21 6 0.000476519 -0.000136210 0.000405711 22 1 -0.000042906 0.000068129 0.000052318 23 6 0.000134483 -0.000152129 0.000068546 24 1 0.000010029 -0.000036265 0.000029981 25 6 -0.000048468 -0.000158887 -0.000123270 26 1 -0.000005780 -0.000008419 0.000019916 27 1 0.000029634 0.000011894 0.000003399 28 1 0.000007298 0.000012005 0.000017932 29 6 0.000055120 -0.000203606 0.000105467 30 1 0.000032319 0.000001930 -0.000006226 31 1 0.000025778 0.000011732 -0.000027869 32 1 -0.000032996 0.000004247 -0.000017305 33 6 0.000305529 -0.000082349 -0.000088435 34 1 -0.000183311 0.000125482 0.000031625 35 1 -0.000292491 0.000008490 0.000040952 36 1 0.000332899 0.000483237 -0.000041415 37 6 -0.000065136 -0.000023313 0.000119263 38 1 0.000053419 0.000033212 0.000196306 39 1 -0.000367267 0.000590964 0.000117323 40 1 -0.000186927 0.000003817 0.000222232 41 6 0.000263755 0.000113698 -0.000118034 42 1 -0.000125824 -0.000131208 -0.000106026 43 1 -0.000168224 -0.000073828 -0.000042865 44 1 -0.000045887 -0.000266941 0.000049683 45 6 0.000079283 0.000045947 0.000082478 46 1 -0.000038601 -0.000214199 0.000033696 47 1 -0.000077716 -0.000156842 0.000053719 48 1 -0.000029618 -0.000208932 0.000051630 49 6 -0.000243348 -0.001140297 -0.000151360 50 1 -0.000146108 0.000457126 -0.000125400 51 1 0.000049643 0.000424227 -0.000024366 52 1 -0.000661025 0.000076793 0.000075386 53 6 -0.000106301 -0.000071051 0.000049687 54 1 0.000106302 -0.000138554 -0.000220544 55 1 0.000073866 -0.000023091 -0.000160758 56 1 0.000071668 -0.000057106 -0.000086781 57 6 0.000702510 0.000112759 0.000877762 58 1 -0.000086335 -0.000005775 -0.000337893 59 1 -0.000252266 -0.000136042 -0.000300733 60 1 0.000048040 -0.000185861 -0.000249061 61 6 -0.000090685 0.000139980 -0.000019682 62 1 0.000090890 0.000001430 0.000087797 63 1 0.000190065 -0.000000929 0.000021968 64 1 0.000194244 -0.000033802 0.000102931 65 6 0.000507988 0.000652500 -0.000592100 66 1 -0.000132400 -0.000507431 -0.000304361 67 1 -0.000060740 -0.000263571 -0.000075041 68 1 -0.000182784 -0.000444126 -0.000091036 ------------------------------------------------------------------- Cartesian Forces: Max 0.002396546 RMS 0.000380306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001045260 RMS 0.000219381 Search for a local minimum. Step number 5 out of a maximum of 408 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -3.40D-04 DEPred=-4.96D-04 R= 6.84D-01 TightC=F SS= 1.41D+00 RLast= 2.85D-01 DXNew= 1.4270D+00 8.5433D-01 Trust test= 6.84D-01 RLast= 2.85D-01 DXMaxT set to 8.54D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00219 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00245 0.00313 0.00420 0.00441 Eigenvalues --- 0.00482 0.00548 0.00727 0.01199 0.01711 Eigenvalues --- 0.01799 0.01952 0.02244 0.02286 0.02460 Eigenvalues --- 0.02514 0.02632 0.02763 0.02884 0.02954 Eigenvalues --- 0.03076 0.03150 0.03186 0.03346 0.03430 Eigenvalues --- 0.03466 0.03699 0.03801 0.03994 0.03995 Eigenvalues --- 0.04085 0.04150 0.04378 0.04403 0.04481 Eigenvalues --- 0.05090 0.05138 0.05351 0.05395 0.05426 Eigenvalues --- 0.05431 0.05457 0.05463 0.05485 0.05531 Eigenvalues --- 0.05538 0.05578 0.05582 0.05611 0.05628 Eigenvalues --- 0.05665 0.05679 0.05712 0.05725 0.05733 Eigenvalues --- 0.05775 0.06348 0.06952 0.06987 0.07029 Eigenvalues --- 0.07046 0.07219 0.07302 0.07340 0.07403 Eigenvalues --- 0.07410 0.07527 0.08986 0.09264 0.09465 Eigenvalues --- 0.10183 0.10345 0.10624 0.11139 0.11716 Eigenvalues --- 0.12234 0.12499 0.13006 0.13360 0.13596 Eigenvalues --- 0.13642 0.14101 0.14274 0.14391 0.14653 Eigenvalues --- 0.15853 0.15909 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16012 0.16110 Eigenvalues --- 0.16137 0.16260 0.16424 0.16965 0.17265 Eigenvalues --- 0.18736 0.19210 0.19373 0.19480 0.19631 Eigenvalues --- 0.20372 0.20386 0.20425 0.20488 0.20538 Eigenvalues --- 0.20672 0.23227 0.26797 0.27177 0.27909 Eigenvalues --- 0.28194 0.28521 0.29988 0.30961 0.31555 Eigenvalues --- 0.32348 0.32750 0.32810 0.32863 0.32908 Eigenvalues --- 0.32933 0.33004 0.33048 0.33050 0.33055 Eigenvalues --- 0.33063 0.33071 0.33084 0.33100 0.33117 Eigenvalues --- 0.33164 0.33205 0.33209 0.33221 0.33255 Eigenvalues --- 0.33283 0.33300 0.33320 0.33339 0.33350 Eigenvalues --- 0.33357 0.33374 0.33412 0.33433 0.33456 Eigenvalues --- 0.33476 0.33480 0.33500 0.33528 0.33560 Eigenvalues --- 0.33571 0.33635 0.33637 0.33861 0.34070 Eigenvalues --- 0.34280 0.34386 0.34682 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-5.78700612D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.56485 1.11671 -0.68156 Iteration 1 RMS(Cart)= 0.01766726 RMS(Int)= 0.00015473 Iteration 2 RMS(Cart)= 0.00020012 RMS(Int)= 0.00007639 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007639 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.18511 -0.00057 0.00397 -0.00778 -0.00403 5.18108 R2 5.28852 0.00027 0.00058 0.00261 0.00289 5.29141 R3 4.34694 0.00043 -0.00617 0.00821 0.00218 4.34911 R4 4.36825 0.00080 -0.00476 0.00799 0.00345 4.37170 R5 4.27665 -0.00004 -0.00098 0.00078 -0.00020 4.27645 R6 5.26578 0.00015 0.00451 0.00002 0.00427 5.27005 R7 4.34602 0.00077 -0.00591 0.00755 0.00178 4.34779 R8 4.40423 0.00030 -0.00783 0.00869 0.00109 4.40532 R9 4.31002 0.00054 -0.00310 0.00409 0.00099 4.31101 R10 4.42339 0.00076 -0.00804 0.01066 0.00268 4.42607 R11 4.38219 0.00012 -0.01035 0.01036 0.00016 4.38236 R12 4.15018 -0.00020 -0.00241 -0.00103 -0.00337 4.14681 R13 4.13470 -0.00008 -0.00252 -0.00020 -0.00260 4.13210 R14 4.20329 -0.00023 -0.00381 0.00121 -0.00256 4.20073 R15 4.17789 -0.00012 -0.00325 0.00126 -0.00192 4.17596 R16 4.16922 -0.00034 -0.00122 -0.00130 -0.00251 4.16671 R17 4.10077 -0.00020 -0.00228 0.00005 -0.00220 4.09857 R18 3.43089 0.00014 -0.00026 0.00013 -0.00013 3.43077 R19 3.42852 -0.00024 -0.00023 -0.00021 -0.00044 3.42807 R20 3.43776 -0.00071 -0.00069 -0.00081 -0.00150 3.43625 R21 3.44209 -0.00055 0.00066 -0.00133 -0.00067 3.44143 R22 3.44374 -0.00052 0.00045 -0.00106 -0.00062 3.44313 R23 3.44711 -0.00044 0.00059 -0.00114 -0.00055 3.44657 R24 3.44672 -0.00040 0.00078 -0.00126 -0.00048 3.44625 R25 3.44956 -0.00078 -0.00004 -0.00106 -0.00110 3.44846 R26 3.44537 -0.00040 0.00032 -0.00085 -0.00054 3.44484 R27 2.06897 0.00020 0.00045 -0.00026 0.00019 2.06916 R28 2.70525 -0.00013 0.00022 0.00020 0.00027 2.70552 R29 2.68577 -0.00010 -0.00030 0.00061 0.00021 2.68598 R30 2.06431 0.00008 0.00038 -0.00034 0.00004 2.06435 R31 2.70037 -0.00012 -0.00052 0.00104 0.00034 2.70071 R32 2.85124 0.00022 -0.00217 0.00259 0.00042 2.85166 R33 2.71464 -0.00014 -0.00002 0.00042 0.00035 2.71499 R34 2.87335 -0.00023 -0.00213 0.00210 -0.00003 2.87333 R35 2.70161 0.00006 -0.00062 0.00093 0.00032 2.70193 R36 2.08491 -0.00004 0.00016 -0.00017 -0.00000 2.08491 R37 2.08703 -0.00002 -0.00001 -0.00002 -0.00003 2.08701 R38 2.08881 -0.00007 0.00061 -0.00058 0.00003 2.08884 R39 2.09791 0.00001 0.00017 -0.00018 -0.00001 2.09789 R40 2.91301 0.00011 -0.00142 0.00168 0.00027 2.91328 R41 2.89528 0.00013 -0.00196 0.00234 0.00039 2.89567 R42 2.07489 0.00007 -0.00006 0.00016 0.00011 2.07500 R43 2.68724 -0.00004 -0.00017 0.00065 0.00044 2.68768 R44 2.07168 -0.00004 0.00007 -0.00010 -0.00002 2.07165 R45 2.08450 -0.00002 -0.00010 0.00011 0.00001 2.08451 R46 2.08261 -0.00002 -0.00009 0.00011 0.00001 2.08262 R47 2.08734 -0.00002 0.00001 0.00000 0.00002 2.08736 R48 2.08697 -0.00000 0.00023 -0.00020 0.00002 2.08700 R49 2.08076 -0.00003 -0.00010 0.00010 0.00000 2.08076 R50 2.08524 -0.00003 -0.00011 0.00013 0.00002 2.08526 R51 2.08805 -0.00018 0.00048 -0.00066 -0.00018 2.08786 R52 2.08188 0.00011 -0.00033 0.00055 0.00022 2.08210 R53 2.08443 -0.00047 -0.00014 -0.00033 -0.00047 2.08397 R54 2.08529 -0.00016 -0.00013 0.00002 -0.00011 2.08518 R55 2.08155 0.00056 0.00083 -0.00026 0.00057 2.08213 R56 2.08772 -0.00018 0.00044 -0.00064 -0.00020 2.08752 R57 2.08091 -0.00006 -0.00002 -0.00000 -0.00002 2.08089 R58 2.08826 -0.00015 0.00043 -0.00058 -0.00015 2.08811 R59 2.08055 -0.00025 -0.00022 0.00000 -0.00021 2.08034 R60 2.08316 -0.00008 -0.00033 0.00035 0.00002 2.08318 R61 2.08283 -0.00004 0.00007 -0.00008 -0.00001 2.08282 R62 2.08725 -0.00014 0.00044 -0.00059 -0.00015 2.08711 R63 2.08138 -0.00024 0.00022 -0.00039 -0.00017 2.08121 R64 2.08413 -0.00034 0.00070 -0.00099 -0.00029 2.08384 R65 2.08165 -0.00031 0.00123 -0.00139 -0.00016 2.08149 R66 2.08729 -0.00016 0.00048 -0.00066 -0.00018 2.08711 R67 2.08466 -0.00009 -0.00022 0.00019 -0.00003 2.08463 R68 2.08156 -0.00000 -0.00003 0.00007 0.00004 2.08160 R69 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-0.00006 -0.00104 0.00045 -0.00059 1.10456 D239 1.01484 0.00001 -0.00062 0.00052 -0.00011 1.01473 D240 -1.09258 0.00001 -0.00048 0.00042 -0.00007 -1.09265 D241 3.11089 0.00002 -0.00058 0.00053 -0.00005 3.11084 D242 3.10059 0.00006 0.00250 -0.00241 0.00009 3.10068 D243 0.99317 0.00006 0.00264 -0.00251 0.00013 0.99330 D244 -1.08655 0.00007 0.00255 -0.00240 0.00015 -1.08640 D245 -1.23056 0.00005 0.00153 -0.00068 0.00085 -1.22972 D246 2.98915 0.00004 0.00118 -0.00044 0.00074 2.98989 D247 0.88580 0.00005 0.00109 -0.00029 0.00080 0.88660 D248 2.99037 0.00002 0.00201 -0.00154 0.00048 2.99085 D249 0.92690 0.00000 0.00167 -0.00129 0.00037 0.92727 D250 -1.17645 0.00002 0.00157 -0.00114 0.00043 -1.17602 D251 0.90619 -0.00003 -0.00048 0.00061 0.00013 0.90632 D252 -1.15729 -0.00004 -0.00083 0.00086 0.00003 -1.15726 D253 3.02255 -0.00003 -0.00092 0.00101 0.00008 3.02263 D254 0.09416 -0.00010 0.00040 -0.00082 -0.00043 0.09373 D255 -3.02561 -0.00003 0.00076 -0.00039 0.00035 -3.02526 D256 3.07455 -0.00003 -0.00113 0.00028 -0.00083 3.07372 D257 -0.04522 0.00003 -0.00077 0.00070 -0.00005 -0.04527 Item Value Threshold Converged? Maximum Force 0.001045 0.000450 NO RMS Force 0.000219 0.000300 YES Maximum Displacement 0.110354 0.001800 NO RMS Displacement 0.017673 0.001200 NO Predicted change in Energy=-2.086434D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C19H41P2Pd2RuS3(1+) Framework group C1[X(C19H41P2Pd2RuS3)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 46 0 -0.467565 1.488847 -0.038574 2 46 0 1.712537 -0.164477 0.136509 3 44 0 -0.839406 -1.285257 0.042675 4 16 0 -1.823271 0.334189 1.419337 5 16 0 0.825316 -1.699062 1.603260 6 16 0 1.419299 1.587239 -1.373450 7 15 0 -1.587211 3.455316 -0.014766 8 15 0 3.986016 -0.346870 0.184432 9 6 0 -0.713520 -3.184909 -1.048591 10 1 0 -0.075636 -4.041300 -0.806481 11 6 0 -1.997885 -3.079881 -0.424785 12 1 0 -2.329091 -3.859333 0.265222 13 6 0 -0.193311 -2.166776 -1.893016 14 6 0 -2.823714 -1.940795 -0.675735 15 6 0 1.176227 -2.267222 -2.518685 16 1 0 1.558525 -1.264550 -2.775086 17 1 0 1.135626 -2.872873 -3.441306 18 1 0 1.896080 -2.745876 -1.829814 19 6 0 -4.196325 -1.755012 -0.048566 20 1 0 -4.317505 -0.663700 0.115155 21 6 0 -2.322578 -0.925322 -1.548660 22 1 0 -2.903160 -0.001175 -1.669370 23 6 0 -1.014480 -1.006372 -2.101053 24 1 0 -0.612601 -0.165211 -2.677900 25 6 0 -5.258595 -2.221617 -1.063708 26 1 0 -5.173518 -1.679356 -2.020521 27 1 0 -6.271146 -2.060684 -0.659460 28 1 0 -5.139698 -3.300446 -1.268868 29 6 0 -4.365545 -2.476436 1.292673 30 1 0 -4.405508 -3.570922 1.150599 31 1 0 -5.315254 -2.176658 1.762345 32 1 0 -3.540092 -2.241111 1.986146 33 6 0 4.691516 -1.923165 0.770397 34 1 0 5.793125 -1.910067 0.686855 35 1 0 4.412407 -2.094779 1.822353 36 1 0 4.299362 -2.758381 0.166436 37 6 0 4.706720 -0.200540 -1.485671 38 1 0 4.271271 -0.977244 -2.137340 39 1 0 4.457360 0.779451 -1.923196 40 1 0 5.804239 -0.323566 -1.461024 41 6 0 4.910200 0.879437 1.166838 42 1 0 4.644781 0.782220 2.231101 43 1 0 5.997602 0.720295 1.051890 44 1 0 4.662649 1.902145 0.843267 45 6 0 -0.826272 4.927046 -0.770729 46 1 0 0.067424 5.218424 -0.194856 47 1 0 -0.511913 4.697479 -1.801885 48 1 0 -1.532329 5.776222 -0.784497 49 6 0 1.537348 -3.352415 1.379111 50 1 0 2.374608 -3.481592 2.082842 51 1 0 0.766905 -4.106181 1.612032 52 1 0 1.898547 -3.506882 0.350072 53 6 0 -2.115551 4.032118 1.630813 54 1 0 -2.678472 4.979421 1.556350 55 1 0 -2.764938 3.263756 2.083401 56 1 0 -1.244058 4.181916 2.287655 57 6 0 -0.983982 0.628295 3.002081 58 1 0 -1.154384 -0.231399 3.669652 59 1 0 0.099209 0.770112 2.861872 60 1 0 -1.422164 1.532481 3.454918 61 6 0 -3.172504 3.257164 -0.894533 62 1 0 -2.992877 2.990464 -1.948388 63 1 0 -3.734025 2.434223 -0.416679 64 1 0 -3.777752 4.180362 -0.853546 65 6 0 2.426501 3.004693 -0.841564 66 1 0 3.471403 2.854079 -1.163214 67 1 0 2.391222 3.129104 0.251467 68 1 0 2.049885 3.917157 -1.331981 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1380501 0.1087906 0.0762289 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1278 symmetry adapted cartesian basis functions of A symmetry. There are 1140 symmetry adapted basis functions of A symmetry. 1140 basis functions, 1858 primitive gaussians, 1278 cartesian basis functions 142 alpha electrons 142 beta electrons nuclear repulsion energy 5040.8698771585 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 115440 NPrTT= 339833 LenC2= 94871 LenP2D= 191071. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1140 RedAO= T EigKep= 5.98D-06 NBF= 1140 NBsUse= 1140 1.00D-06 EigRej= -1.00D+00 NBFU= 1140 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "nbo.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999997 -0.000810 0.000202 0.002374 Ang= -0.29 deg. ExpMin= 3.70D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RMN15L) = -2974.96238099 A.U. after 13 cycles NFock= 13 Conv=0.20D-08 -V/T= 2.0841 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 115440 NPrTT= 339833 LenC2= 94871 LenP2D= 191071. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 46 0.000872795 -0.000475451 0.000234714 2 46 -0.000683719 0.001043937 -0.000290396 3 44 -0.000382071 0.000576183 -0.001766659 4 16 -0.001248410 0.000457089 0.000486276 5 16 0.000438095 -0.000790485 0.000749752 6 16 0.000224126 0.000440512 0.000570111 7 15 -0.000569847 0.000371244 0.000010006 8 15 0.000726467 -0.000608063 0.000030456 9 6 0.000031764 -0.000007313 0.000291802 10 1 0.000023757 0.000048652 0.000074174 11 6 0.000170716 -0.000010527 -0.000069231 12 1 -0.000063629 -0.000036931 0.000015037 13 6 -0.000698936 0.000202231 -0.000182229 14 6 -0.000001329 -0.000143367 0.000016661 15 6 0.000228165 -0.000135846 0.000087629 16 1 0.000002843 -0.000082731 -0.000005144 17 1 0.000016672 -0.000014730 0.000045046 18 1 -0.000012862 0.000064957 -0.000034799 19 6 0.000172441 0.000100327 -0.000020602 20 1 -0.000001653 -0.000011975 0.000027200 21 6 0.000441922 -0.000196803 0.000310531 22 1 -0.000028647 0.000039484 0.000039653 23 6 0.000057053 -0.000296865 0.000041869 24 1 -0.000018773 -0.000053879 0.000018219 25 6 -0.000028431 -0.000113997 -0.000078481 26 1 0.000001687 -0.000010837 0.000028431 27 1 0.000032194 0.000011560 0.000002677 28 1 0.000017658 0.000018910 0.000027296 29 6 0.000031787 -0.000153055 0.000054149 30 1 0.000015996 0.000023192 -0.000004078 31 1 0.000021304 0.000015424 -0.000037626 32 1 -0.000030152 -0.000000907 -0.000028029 33 6 0.000153445 0.000019487 0.000093341 34 1 -0.000129842 0.000077705 -0.000015347 35 1 -0.000042536 0.000126672 -0.000093073 36 1 -0.000109410 0.000102348 -0.000087533 37 6 0.000011492 -0.000002464 -0.000025432 38 1 -0.000023527 -0.000001449 0.000122636 39 1 -0.000072989 0.000037983 0.000100454 40 1 -0.000102236 0.000000772 0.000128609 41 6 0.000134736 0.000027676 0.000004744 42 1 -0.000084798 -0.000038549 -0.000079153 43 1 -0.000130164 -0.000057034 -0.000064194 44 1 -0.000218264 0.000028119 -0.000185470 45 6 0.000103538 0.000027742 0.000073493 46 1 -0.000027849 -0.000174236 -0.000000999 47 1 -0.000076331 -0.000124443 0.000045608 48 1 -0.000025825 -0.000144223 0.000022140 49 6 0.000230216 -0.000620102 -0.000245295 50 1 -0.000256979 0.000225850 -0.000096434 51 1 -0.000054874 0.000363021 -0.000063502 52 1 -0.000015786 0.000225859 0.000257249 53 6 -0.000052177 -0.000092074 0.000085179 54 1 0.000069658 -0.000087063 -0.000164249 55 1 0.000068682 -0.000003574 -0.000126655 56 1 0.000032733 -0.000047549 -0.000073225 57 6 0.000643832 0.000085990 0.000747317 58 1 -0.000068583 0.000007734 -0.000249073 59 1 -0.000236153 -0.000079931 -0.000253786 60 1 0.000037357 -0.000135176 -0.000183945 61 6 -0.000066287 0.000095066 -0.000016760 62 1 0.000065503 0.000011139 0.000073764 63 1 0.000140281 0.000008683 0.000002989 64 1 0.000135610 -0.000019050 0.000087858 65 6 0.000519777 0.000582984 -0.000437866 66 1 -0.000094980 -0.000234570 0.000087931 67 1 -0.000134595 -0.000159658 -0.000103260 68 1 -0.000081660 -0.000303623 -0.000012477 ------------------------------------------------------------------- Cartesian Forces: Max 0.001766659 RMS 0.000285551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000621420 RMS 0.000125486 Search for a local minimum. Step number 6 out of a maximum of 408 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -1.46D-04 DEPred=-2.09D-04 R= 6.99D-01 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 1.4368D+00 4.0490D-01 Trust test= 6.99D-01 RLast= 1.35D-01 DXMaxT set to 8.54D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00213 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00233 0.00247 0.00411 0.00421 0.00463 Eigenvalues --- 0.00508 0.00547 0.01059 0.01261 0.01720 Eigenvalues --- 0.01935 0.02073 0.02235 0.02315 0.02460 Eigenvalues --- 0.02515 0.02653 0.02772 0.02882 0.02973 Eigenvalues --- 0.03079 0.03149 0.03188 0.03317 0.03430 Eigenvalues --- 0.03474 0.03683 0.03780 0.03982 0.03993 Eigenvalues --- 0.04077 0.04147 0.04358 0.04452 0.04479 Eigenvalues --- 0.05086 0.05092 0.05351 0.05395 0.05431 Eigenvalues --- 0.05433 0.05461 0.05470 0.05489 0.05531 Eigenvalues --- 0.05546 0.05578 0.05581 0.05620 0.05640 Eigenvalues --- 0.05668 0.05685 0.05717 0.05728 0.05730 Eigenvalues --- 0.05779 0.06322 0.06968 0.06991 0.07030 Eigenvalues --- 0.07036 0.07129 0.07313 0.07350 0.07397 Eigenvalues --- 0.07436 0.07592 0.08977 0.09266 0.09399 Eigenvalues --- 0.10180 0.10222 0.10572 0.11128 0.11617 Eigenvalues --- 0.12231 0.12611 0.13006 0.13332 0.13591 Eigenvalues --- 0.13631 0.14038 0.14247 0.14467 0.14671 Eigenvalues --- 0.15799 0.15916 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.16011 0.16085 Eigenvalues --- 0.16257 0.16270 0.16489 0.16958 0.17257 Eigenvalues --- 0.18699 0.19194 0.19430 0.19475 0.19627 Eigenvalues --- 0.20378 0.20386 0.20425 0.20489 0.20537 Eigenvalues --- 0.20721 0.22956 0.26856 0.27181 0.28001 Eigenvalues --- 0.28197 0.28652 0.29994 0.30945 0.31554 Eigenvalues --- 0.32348 0.32753 0.32812 0.32863 0.32908 Eigenvalues --- 0.32933 0.33004 0.33049 0.33050 0.33055 Eigenvalues --- 0.33064 0.33071 0.33084 0.33100 0.33116 Eigenvalues --- 0.33161 0.33205 0.33211 0.33224 0.33256 Eigenvalues --- 0.33285 0.33301 0.33329 0.33343 0.33349 Eigenvalues --- 0.33357 0.33376 0.33433 0.33449 0.33475 Eigenvalues --- 0.33479 0.33492 0.33507 0.33518 0.33560 Eigenvalues --- 0.33572 0.33628 0.33650 0.33882 0.34067 Eigenvalues --- 0.34281 0.34397 0.34681 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-1.14037106D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.94616 0.15318 0.13497 -0.23430 Iteration 1 RMS(Cart)= 0.01060074 RMS(Int)= 0.00006950 Iteration 2 RMS(Cart)= 0.00006796 RMS(Int)= 0.00004834 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004834 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.18108 -0.00056 0.00755 -0.01067 -0.00324 5.17785 R2 5.29141 0.00013 0.00846 -0.00526 0.00305 5.29445 R3 4.34911 0.00026 -0.00382 0.00629 0.00254 4.35165 R4 4.37170 0.00038 -0.00318 0.00537 0.00230 4.37400 R5 4.27645 -0.00005 0.00025 -0.00008 0.00017 4.27662 R6 5.27005 0.00003 0.00883 -0.00422 0.00447 5.27452 R7 4.34779 0.00039 -0.00553 0.00753 0.00207 4.34986 R8 4.40532 -0.00011 -0.00487 0.00306 -0.00168 4.40365 R9 4.31101 0.00012 -0.00260 0.00332 0.00073 4.31174 R10 4.42607 0.00062 -0.00312 0.00783 0.00472 4.43080 R11 4.38236 0.00043 -0.00318 0.00535 0.00226 4.38461 R12 4.14681 -0.00004 -0.00498 0.00123 -0.00370 4.14311 R13 4.13210 0.00002 -0.00663 0.00421 -0.00235 4.12975 R14 4.20073 -0.00007 -0.00754 0.00494 -0.00258 4.19815 R15 4.17596 -0.00011 -0.00531 0.00276 -0.00250 4.17346 R16 4.16671 -0.00028 -0.00238 -0.00168 -0.00405 4.16266 R17 4.09857 -0.00011 -0.00546 0.00302 -0.00242 4.09615 R18 3.43077 0.00020 -0.00080 0.00185 0.00105 3.43182 R19 3.42807 -0.00020 0.00049 -0.00075 -0.00026 3.42782 R20 3.43625 -0.00012 0.00005 -0.00054 -0.00049 3.43576 R21 3.44143 -0.00040 0.00170 -0.00247 -0.00077 3.44066 R22 3.44313 -0.00036 0.00153 -0.00218 -0.00065 3.44248 R23 3.44657 -0.00032 0.00138 -0.00192 -0.00053 3.44603 R24 3.44625 -0.00036 0.00147 -0.00207 -0.00060 3.44564 R25 3.44846 -0.00037 0.00142 -0.00233 -0.00091 3.44755 R26 3.44484 -0.00035 0.00110 -0.00181 -0.00071 3.44412 R27 2.06916 -0.00001 0.00010 -0.00001 0.00009 2.06925 R28 2.70552 -0.00022 0.00109 -0.00094 0.00002 2.70554 R29 2.68598 -0.00004 0.00072 -0.00036 0.00030 2.68629 R30 2.06435 0.00005 0.00003 0.00011 0.00014 2.06449 R31 2.70071 -0.00014 0.00123 -0.00097 0.00016 2.70087 R32 2.85166 0.00018 -0.00074 0.00115 0.00042 2.85208 R33 2.71499 -0.00020 0.00144 -0.00120 0.00021 2.71520 R34 2.87333 -0.00022 -0.00030 -0.00032 -0.00062 2.87271 R35 2.70193 -0.00003 0.00058 -0.00026 0.00032 2.70224 R36 2.08491 -0.00008 0.00019 -0.00028 -0.00009 2.08482 R37 2.08701 -0.00003 -0.00001 -0.00005 -0.00006 2.08695 R38 2.08884 -0.00006 0.00060 -0.00049 0.00011 2.08895 R39 2.09789 -0.00001 -0.00002 0.00002 0.00000 2.09790 R40 2.91328 0.00003 -0.00043 0.00059 0.00015 2.91343 R41 2.89567 0.00004 -0.00040 0.00060 0.00020 2.89587 R42 2.07500 0.00004 0.00001 0.00013 0.00013 2.07513 R43 2.68768 -0.00010 0.00119 -0.00068 0.00048 2.68817 R44 2.07165 -0.00006 0.00010 -0.00021 -0.00011 2.07154 R45 2.08451 -0.00003 0.00004 -0.00007 -0.00002 2.08449 R46 2.08262 -0.00003 0.00007 -0.00008 -0.00001 2.08261 R47 2.08736 -0.00002 0.00009 -0.00008 0.00001 2.08737 R48 2.08700 -0.00002 0.00018 -0.00013 0.00005 2.08704 R49 2.08076 -0.00003 0.00005 -0.00008 -0.00003 2.08074 R50 2.08526 -0.00004 0.00012 -0.00014 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-0.00003 -0.00077 0.00036 -0.00041 -3.09933 D238 1.10456 -0.00003 -0.00087 0.00049 -0.00038 1.10418 D239 1.01473 0.00001 -0.00090 0.00143 0.00053 1.01526 D240 -1.09265 0.00001 -0.00079 0.00138 0.00058 -1.09207 D241 3.11084 0.00001 -0.00089 0.00150 0.00061 3.11145 D242 3.10068 0.00003 -0.00001 0.00148 0.00147 3.10215 D243 0.99330 0.00003 0.00009 0.00143 0.00152 0.99482 D244 -1.08640 0.00003 -0.00000 0.00155 0.00155 -1.08485 D245 -1.22972 0.00004 -0.00054 0.00239 0.00185 -1.22786 D246 2.98989 0.00003 -0.00076 0.00245 0.00168 2.99158 D247 0.88660 0.00004 -0.00087 0.00268 0.00181 0.88841 D248 2.99085 0.00000 -0.00010 0.00124 0.00114 2.99198 D249 0.92727 -0.00000 -0.00033 0.00130 0.00097 0.92824 D250 -1.17602 0.00001 -0.00043 0.00152 0.00110 -1.17493 D251 0.90632 -0.00003 -0.00084 0.00092 0.00007 0.90639 D252 -1.15726 -0.00003 -0.00106 0.00097 -0.00009 -1.15735 D253 3.02263 -0.00002 -0.00117 0.00120 0.00003 3.02267 D254 0.09373 -0.00008 0.00240 -0.00391 -0.00151 0.09222 D255 -3.02526 -0.00004 0.00289 -0.00325 -0.00036 -3.02562 D256 3.07372 -0.00002 -0.00163 0.00046 -0.00115 3.07257 D257 -0.04527 0.00002 -0.00114 0.00112 -0.00001 -0.04528 Item Value Threshold Converged? Maximum Force 0.000621 0.000450 NO RMS Force 0.000125 0.000300 YES Maximum Displacement 0.082216 0.001800 NO RMS Displacement 0.010599 0.001200 NO Predicted change in Energy=-5.335566D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C19H41P2Pd2RuS3(1+) Framework group C1[X(C19H41P2Pd2RuS3)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 46 0 -0.460514 1.491733 -0.036628 2 46 0 1.711412 -0.169515 0.138260 3 44 0 -0.846501 -1.282190 0.040287 4 16 0 -1.824931 0.342161 1.419295 5 16 0 0.817094 -1.705047 1.601422 6 16 0 1.425763 1.579251 -1.375199 7 15 0 -1.571659 3.463102 -0.011331 8 15 0 3.984504 -0.360934 0.187661 9 6 0 -0.725779 -3.181445 -1.048314 10 1 0 -0.090200 -4.039051 -0.804239 11 6 0 -2.010385 -3.072178 -0.425705 12 1 0 -2.344597 -3.850182 0.264607 13 6 0 -0.202141 -2.165545 -1.893578 14 6 0 -2.832140 -1.930171 -0.677225 15 6 0 1.168571 -2.271898 -2.516225 16 1 0 1.554218 -1.271337 -2.775639 17 1 0 1.128539 -2.881236 -3.436405 18 1 0 1.885532 -2.749510 -1.823536 19 6 0 -4.204335 -1.741400 -0.050831 20 1 0 -4.323614 -0.650033 0.113930 21 6 0 -2.326723 -0.915926 -1.549383 22 1 0 -2.903671 0.010675 -1.669353 23 6 0 -1.018842 -1.001956 -2.102192 24 1 0 -0.613499 -0.162234 -2.678599 25 6 0 -5.266557 -2.206164 -1.066991 26 1 0 -5.179794 -1.663879 -2.023625 27 1 0 -6.279109 -2.043558 -0.663436 28 1 0 -5.149232 -3.285173 -1.272137 29 6 0 -4.374999 -2.464627 1.289373 30 1 0 -4.415618 -3.558915 1.145782 31 1 0 -5.324775 -2.164605 1.758718 32 1 0 -3.549827 -2.230829 1.983681 33 6 0 4.686571 -1.932805 0.788453 34 1 0 5.788256 -1.922249 0.707192 35 1 0 4.404354 -2.094597 1.841078 36 1 0 4.293797 -2.771822 0.190269 37 6 0 4.703988 -0.229903 -1.483709 38 1 0 4.268616 -1.013360 -2.127186 39 1 0 4.452958 0.745986 -1.929769 40 1 0 5.801516 -0.351695 -1.458112 41 6 0 4.909711 0.874757 1.156554 42 1 0 4.643749 0.788758 2.221609 43 1 0 5.996949 0.714281 1.042976 44 1 0 4.661195 1.893675 0.821473 45 6 0 -0.795286 4.932519 -0.755022 46 1 0 0.101235 5.209041 -0.176326 47 1 0 -0.482963 4.706786 -1.787622 48 1 0 -1.492431 5.788990 -0.762780 49 6 0 1.517725 -3.363198 1.377880 50 1 0 2.345914 -3.501090 2.090185 51 1 0 0.737729 -4.110153 1.599643 52 1 0 1.888527 -3.516746 0.352281 53 6 0 -2.107263 4.034731 1.633326 54 1 0 -2.662995 4.986181 1.559279 55 1 0 -2.764977 3.268346 2.076937 56 1 0 -1.239064 4.174871 2.296632 57 6 0 -0.982822 0.623300 3.003535 58 1 0 -1.161730 -0.237514 3.667241 59 1 0 0.101456 0.754486 2.862702 60 1 0 -1.411989 1.530065 3.459327 61 6 0 -3.151835 3.278971 -0.902689 62 1 0 -2.966323 3.018642 -1.957054 63 1 0 -3.719776 2.455234 -0.434029 64 1 0 -3.752701 4.204790 -0.858807 65 6 0 2.448074 2.992892 -0.863254 66 1 0 3.493214 2.819922 -1.172665 67 1 0 2.405161 3.139747 0.226673 68 1 0 2.087971 3.899542 -1.375856 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1379522 0.1087864 0.0762087 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1278 symmetry adapted cartesian basis functions of A symmetry. There are 1140 symmetry adapted basis functions of A symmetry. 1140 basis functions, 1858 primitive gaussians, 1278 cartesian basis functions 142 alpha electrons 142 beta electrons nuclear repulsion energy 5040.2328163862 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 115440 NPrTT= 339833 LenC2= 94862 LenP2D= 191060. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1140 RedAO= T EigKep= 6.00D-06 NBF= 1140 NBsUse= 1140 1.00D-06 EigRej= -1.00D+00 NBFU= 1140 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "nbo.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999998 -0.000036 0.000262 0.002002 Ang= -0.23 deg. ExpMin= 3.70D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RMN15L) = -2974.96243028 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0841 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 115440 NPrTT= 339833 LenC2= 94862 LenP2D= 191060. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 46 0.000785829 -0.000517138 0.000216898 2 46 -0.000603418 0.000609816 -0.000359797 3 44 -0.000072839 0.001062322 -0.000994984 4 16 -0.000693760 0.000236133 0.000262240 5 16 0.000169611 -0.000525685 0.000692776 6 16 0.000039149 0.000149238 0.000684947 7 15 -0.000398996 0.000220059 -0.000011032 8 15 0.000403011 -0.000424782 0.000027830 9 6 -0.000085105 -0.000026553 0.000157363 10 1 -0.000035372 0.000075398 -0.000039045 11 6 0.000193259 -0.000081809 -0.000170361 12 1 -0.000010915 0.000016294 -0.000027008 13 6 -0.000537530 0.000129730 -0.000150196 14 6 0.000169966 -0.000178547 -0.000158598 15 6 0.000127745 -0.000063269 0.000098104 16 1 0.000007576 -0.000050652 -0.000008027 17 1 0.000002979 -0.000014379 0.000035197 18 1 -0.000055008 0.000056859 -0.000068651 19 6 0.000154925 -0.000036984 0.000039663 20 1 -0.000015556 -0.000049849 0.000014193 21 6 0.000329207 -0.000228141 0.000134465 22 1 -0.000008042 -0.000009605 0.000006967 23 6 -0.000034707 -0.000432992 0.000052589 24 1 -0.000002166 -0.000020094 0.000010595 25 6 -0.000051878 -0.000021895 -0.000034871 26 1 -0.000004225 -0.000012563 0.000023497 27 1 0.000016451 -0.000000368 -0.000009887 28 1 0.000029981 0.000028593 0.000032622 29 6 -0.000077848 -0.000035768 0.000070898 30 1 -0.000030188 0.000070763 0.000001767 31 1 0.000013500 -0.000003449 -0.000009394 32 1 -0.000020139 0.000001590 -0.000014388 33 6 0.000045474 0.000069547 0.000047248 34 1 -0.000066103 0.000038815 -0.000008314 35 1 -0.000091545 0.000018343 -0.000028733 36 1 -0.000075392 0.000042456 -0.000060264 37 6 -0.000055610 -0.000019224 -0.000088029 38 1 0.000022742 0.000032717 0.000015471 39 1 0.000014978 -0.000118804 0.000077458 40 1 -0.000038087 0.000003213 0.000058151 41 6 0.000003842 0.000067732 0.000080778 42 1 -0.000006516 0.000026396 -0.000031263 43 1 -0.000072416 -0.000036814 -0.000035922 44 1 -0.000071317 -0.000100208 -0.000020853 45 6 0.000098275 -0.000042014 0.000037325 46 1 0.000040835 -0.000101144 -0.000031970 47 1 -0.000046252 -0.000079707 0.000032133 48 1 -0.000008687 -0.000065920 -0.000002011 49 6 0.000268274 -0.000289512 -0.000301320 50 1 -0.000016180 0.000121767 -0.000020721 51 1 -0.000001535 0.000204977 0.000018556 52 1 -0.000003716 0.000145183 0.000169053 53 6 0.000011594 -0.000088490 0.000064015 54 1 0.000037475 -0.000031508 -0.000088998 55 1 0.000064581 -0.000024861 -0.000037782 56 1 -0.000003464 -0.000020081 -0.000046119 57 6 0.000455425 0.000096960 0.000375844 58 1 -0.000062885 0.000003429 -0.000167269 59 1 -0.000198439 0.000015199 -0.000177944 60 1 -0.000029441 -0.000018392 -0.000106692 61 6 0.000014605 0.000041552 0.000011727 62 1 0.000033772 0.000013394 0.000045259 63 1 0.000044671 0.000023130 0.000011419 64 1 0.000072299 -0.000009619 0.000064711 65 6 0.000259297 0.000402031 -0.000353525 66 1 -0.000225959 -0.000059059 0.000037534 67 1 -0.000055286 -0.000109445 -0.000054764 68 1 -0.000064802 -0.000074314 0.000009439 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062322 RMS 0.000207972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000530407 RMS 0.000098034 Search for a local minimum. Step number 7 out of a maximum of 408 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -4.93D-05 DEPred=-5.34D-05 R= 9.24D-01 TightC=F SS= 1.41D+00 RLast= 9.34D-02 DXNew= 1.4368D+00 2.8024D-01 Trust test= 9.24D-01 RLast= 9.34D-02 DXMaxT set to 8.54D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00202 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00231 Eigenvalues --- 0.00234 0.00271 0.00416 0.00429 0.00486 Eigenvalues --- 0.00510 0.00547 0.01032 0.01235 0.01713 Eigenvalues --- 0.01930 0.02082 0.02197 0.02299 0.02455 Eigenvalues --- 0.02517 0.02643 0.02738 0.02872 0.02989 Eigenvalues --- 0.03104 0.03145 0.03187 0.03203 0.03428 Eigenvalues --- 0.03497 0.03621 0.03801 0.03953 0.03993 Eigenvalues --- 0.04076 0.04146 0.04427 0.04463 0.04662 Eigenvalues --- 0.05086 0.05122 0.05353 0.05396 0.05434 Eigenvalues --- 0.05436 0.05466 0.05482 0.05506 0.05537 Eigenvalues --- 0.05556 0.05579 0.05585 0.05626 0.05659 Eigenvalues --- 0.05674 0.05699 0.05724 0.05728 0.05738 Eigenvalues --- 0.05792 0.06173 0.06929 0.06983 0.06997 Eigenvalues --- 0.07053 0.07148 0.07319 0.07362 0.07395 Eigenvalues --- 0.07449 0.07612 0.08932 0.09149 0.09388 Eigenvalues --- 0.09907 0.10300 0.10525 0.11169 0.11351 Eigenvalues --- 0.12282 0.12722 0.12973 0.13301 0.13561 Eigenvalues --- 0.13719 0.13835 0.14226 0.14439 0.14728 Eigenvalues --- 0.15694 0.15933 0.15982 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.16072 0.16087 Eigenvalues --- 0.16258 0.16272 0.16597 0.16953 0.17243 Eigenvalues --- 0.18665 0.19178 0.19433 0.19503 0.19636 Eigenvalues --- 0.20378 0.20388 0.20426 0.20489 0.20538 Eigenvalues --- 0.22133 0.22792 0.26789 0.27179 0.28077 Eigenvalues --- 0.28214 0.28779 0.30064 0.30955 0.31564 Eigenvalues --- 0.32352 0.32746 0.32814 0.32870 0.32910 Eigenvalues --- 0.32933 0.33005 0.33049 0.33050 0.33056 Eigenvalues --- 0.33064 0.33071 0.33083 0.33100 0.33116 Eigenvalues --- 0.33160 0.33204 0.33211 0.33219 0.33255 Eigenvalues --- 0.33281 0.33294 0.33331 0.33349 0.33355 Eigenvalues --- 0.33372 0.33420 0.33433 0.33447 0.33473 Eigenvalues --- 0.33478 0.33482 0.33504 0.33523 0.33562 Eigenvalues --- 0.33610 0.33630 0.33663 0.33872 0.34073 Eigenvalues --- 0.34280 0.34468 0.34715 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-6.44909189D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.39243 -0.01701 -0.17359 -0.42386 0.22202 Iteration 1 RMS(Cart)= 0.00915713 RMS(Int)= 0.00003748 Iteration 2 RMS(Cart)= 0.00004929 RMS(Int)= 0.00001679 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001679 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.17785 -0.00048 -0.00264 -0.00265 -0.00530 5.17255 R2 5.29445 -0.00006 0.00412 -0.00238 0.00181 5.29626 R3 4.35165 -0.00000 0.00344 -0.00161 0.00180 4.35345 R4 4.37400 -0.00008 0.00342 -0.00417 -0.00077 4.37323 R5 4.27662 -0.00012 0.00045 -0.00082 -0.00037 4.27625 R6 5.27452 -0.00011 0.00370 -0.00185 0.00190 5.27642 R7 4.34986 0.00005 0.00258 -0.00032 0.00223 4.35209 R8 4.40365 -0.00000 0.00179 -0.00392 -0.00213 4.40152 R9 4.31174 0.00003 0.00131 -0.00038 0.00093 4.31266 R10 4.43080 0.00046 0.00543 0.00160 0.00702 4.43781 R11 4.38461 0.00051 0.00441 0.00107 0.00545 4.39007 R12 4.14311 0.00005 -0.00298 0.00000 -0.00299 4.14012 R13 4.12975 0.00004 -0.00251 0.00126 -0.00126 4.12848 R14 4.19815 0.00001 -0.00227 0.00070 -0.00157 4.19657 R15 4.17346 -0.00006 -0.00168 -0.00085 -0.00254 4.17092 R16 4.16266 -0.00015 -0.00264 -0.00215 -0.00479 4.15787 R17 4.09615 -0.00004 -0.00219 0.00032 -0.00187 4.09428 R18 3.43182 0.00003 0.00028 0.00106 0.00134 3.43316 R19 3.42782 -0.00004 -0.00006 0.00031 0.00026 3.42807 R20 3.43576 -0.00002 -0.00048 0.00044 -0.00004 3.43573 R21 3.44066 -0.00021 -0.00042 -0.00052 -0.00094 3.43972 R22 3.44248 -0.00019 -0.00030 -0.00044 -0.00075 3.44173 R23 3.44603 -0.00022 -0.00033 -0.00054 -0.00087 3.44516 R24 3.44564 -0.00023 -0.00039 -0.00057 -0.00096 3.44468 R25 3.44755 -0.00009 -0.00043 -0.00008 -0.00051 3.44704 R26 3.44412 -0.00011 -0.00035 -0.00003 -0.00038 3.44374 R27 2.06925 -0.00009 -0.00005 -0.00011 -0.00016 2.06908 R28 2.70554 -0.00024 0.00029 -0.00073 -0.00043 2.70511 R29 2.68629 -0.00007 0.00050 -0.00046 0.00006 2.68634 R30 2.06449 -0.00003 -0.00008 0.00011 0.00004 2.06453 R31 2.70087 -0.00009 0.00071 -0.00084 -0.00009 2.70078 R32 2.85208 0.00005 0.00104 -0.00079 0.00025 2.85233 R33 2.71520 -0.00025 0.00058 -0.00119 -0.00061 2.71459 R34 2.87271 0.00004 0.00054 -0.00096 -0.00042 2.87229 R35 2.70224 -0.00009 0.00064 -0.00053 0.00011 2.70235 R36 2.08482 -0.00004 -0.00006 -0.00008 -0.00014 2.08469 R37 2.08695 -0.00002 -0.00003 -0.00006 -0.00009 2.08686 R38 2.08895 -0.00010 -0.00005 -0.00007 -0.00012 2.08883 R39 2.09790 -0.00004 -0.00008 -0.00004 -0.00012 2.09778 R40 2.91343 0.00000 0.00064 -0.00058 0.00006 2.91349 R41 2.89587 0.00004 0.00093 -0.00076 0.00017 2.89604 R42 2.07513 -0.00000 0.00012 -0.00005 0.00007 2.07520 R43 2.68817 -0.00014 0.00072 -0.00070 0.00002 2.68819 R44 2.07154 -0.00002 -0.00006 -0.00008 -0.00014 2.07140 R45 2.08449 -0.00003 0.00004 -0.00013 -0.00008 2.08440 R46 2.08261 -0.00002 0.00005 -0.00010 -0.00005 2.08257 R47 2.08737 -0.00003 0.00002 -0.00009 -0.00006 2.08730 R48 2.08704 -0.00007 -0.00002 -0.00012 -0.00015 2.08690 R49 2.08074 -0.00002 0.00004 -0.00009 -0.00005 2.08069 R50 2.08524 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0.00005 -0.00016 0.00028 0.00012 1.10430 D239 1.01526 0.00002 0.00020 0.00044 0.00065 1.01591 D240 -1.09207 0.00001 0.00021 0.00028 0.00049 -1.09158 D241 3.11145 0.00001 0.00024 0.00034 0.00058 3.11203 D242 3.10215 -0.00006 -0.00041 0.00094 0.00053 3.10268 D243 0.99482 -0.00007 -0.00041 0.00078 0.00037 0.99519 D244 -1.08485 -0.00006 -0.00038 0.00084 0.00046 -1.08439 D245 -1.22786 0.00000 0.00030 -0.00177 -0.00147 -1.22933 D246 2.99158 0.00002 0.00028 -0.00164 -0.00136 2.99022 D247 0.88841 0.00002 0.00037 -0.00157 -0.00120 0.88722 D248 2.99198 -0.00003 -0.00022 -0.00192 -0.00214 2.98984 D249 0.92824 -0.00002 -0.00024 -0.00180 -0.00203 0.92620 D250 -1.17493 -0.00001 -0.00015 -0.00172 -0.00187 -1.17680 D251 0.90639 -0.00002 0.00007 -0.00246 -0.00239 0.90400 D252 -1.15735 -0.00000 0.00006 -0.00234 -0.00228 -1.15963 D253 3.02267 0.00000 0.00014 -0.00226 -0.00212 3.02055 D254 0.09222 -0.00003 -0.00034 -0.00174 -0.00208 0.09014 D255 -3.02562 -0.00003 0.00038 -0.00128 -0.00089 -3.02651 D256 3.07257 0.00001 -0.00071 -0.00008 -0.00079 3.07177 D257 -0.04528 0.00001 0.00002 0.00038 0.00040 -0.04488 Item Value Threshold Converged? Maximum Force 0.000530 0.000450 NO RMS Force 0.000098 0.000300 YES Maximum Displacement 0.071473 0.001800 NO RMS Displacement 0.009148 0.001200 NO Predicted change in Energy=-3.188070D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C19H41P2Pd2RuS3(1+) Framework group C1[X(C19H41P2Pd2RuS3)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 46 0 -0.455826 1.493874 -0.036329 2 46 0 1.709181 -0.171749 0.138825 3 44 0 -0.851761 -1.279691 0.037773 4 16 0 -1.828494 0.350086 1.417902 5 16 0 0.812026 -1.707801 1.601563 6 16 0 1.428292 1.573614 -1.377719 7 15 0 -1.558725 3.469603 -0.008160 8 15 0 3.981806 -0.373357 0.191680 9 6 0 -0.732951 -3.180234 -1.045595 10 1 0 -0.098068 -4.037478 -0.798843 11 6 0 -2.017795 -3.068441 -0.424452 12 1 0 -2.353600 -3.844616 0.267176 13 6 0 -0.208135 -2.167116 -1.893514 14 6 0 -2.837319 -1.925327 -0.677937 15 6 0 1.163693 -2.278410 -2.513149 16 1 0 1.550981 -1.280073 -2.778320 17 1 0 1.124904 -2.894003 -3.429150 18 1 0 1.878614 -2.751964 -1.815687 19 6 0 -4.209429 -1.734448 -0.052532 20 1 0 -4.328976 -0.642700 0.109060 21 6 0 -2.329394 -0.912715 -1.550628 22 1 0 -2.904524 0.014959 -1.671345 23 6 0 -1.022087 -1.002379 -2.104246 24 1 0 -0.614919 -0.164389 -2.681750 25 6 0 -5.270843 -2.203051 -1.067825 26 1 0 -5.183478 -1.664267 -2.026330 27 1 0 -6.283683 -2.039275 -0.665535 28 1 0 -5.152772 -3.282751 -1.268692 29 6 0 -4.381198 -2.453858 1.289688 30 1 0 -4.423773 -3.548378 1.149059 31 1 0 -5.330473 -2.150798 1.758033 32 1 0 -3.555679 -2.219461 1.983331 33 6 0 4.676162 -1.943400 0.804551 34 1 0 5.778399 -1.935374 0.733080 35 1 0 4.383109 -2.100547 1.854887 36 1 0 4.286292 -2.782938 0.205210 37 6 0 4.703610 -0.254894 -1.479332 38 1 0 4.268861 -1.042703 -2.117702 39 1 0 4.453415 0.718103 -1.931998 40 1 0 5.800931 -0.377002 -1.450611 41 6 0 4.907195 0.867413 1.153505 42 1 0 4.639976 0.788442 2.218722 43 1 0 5.994303 0.706021 1.041390 44 1 0 4.657932 1.883653 0.811130 45 6 0 -0.770775 4.931614 -0.753048 46 1 0 0.136574 5.191411 -0.183655 47 1 0 -0.473847 4.704986 -1.789942 48 1 0 -1.455762 5.797746 -0.749453 49 6 0 1.511465 -3.366702 1.378759 50 1 0 2.336176 -3.505078 2.094681 51 1 0 0.728637 -4.111335 1.596722 52 1 0 1.886577 -3.519294 0.354868 53 6 0 -2.085152 4.042860 1.638454 54 1 0 -2.634862 4.997822 1.566131 55 1 0 -2.746018 3.279987 2.083140 56 1 0 -1.213633 4.176701 2.298622 57 6 0 -0.982880 0.625606 3.002073 58 1 0 -1.160384 -0.238565 3.661466 59 1 0 0.100468 0.757434 2.857340 60 1 0 -1.411224 1.530483 3.461921 61 6 0 -3.141891 3.297925 -0.895745 62 1 0 -2.960425 3.039660 -1.951220 63 1 0 -3.713135 2.476209 -0.427763 64 1 0 -3.736526 4.227387 -0.846859 65 6 0 2.459710 2.989717 -0.891566 66 1 0 3.502327 2.804686 -1.201462 67 1 0 2.420744 3.153660 0.195992 68 1 0 2.102321 3.889251 -1.418014 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1377874 0.1088434 0.0762041 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1278 symmetry adapted cartesian basis functions of A symmetry. There are 1140 symmetry adapted basis functions of A symmetry. 1140 basis functions, 1858 primitive gaussians, 1278 cartesian basis functions 142 alpha electrons 142 beta electrons nuclear repulsion energy 5039.6791010098 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 115440 NPrTT= 339833 LenC2= 94846 LenP2D= 191030. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1140 RedAO= T EigKep= 6.02D-06 NBF= 1140 NBsUse= 1140 1.00D-06 EigRej= -1.00D+00 NBFU= 1140 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "nbo.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 0.000331 0.000073 0.001479 Ang= 0.17 deg. ExpMin= 3.70D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RMN15L) = -2974.96246597 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0841 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 115440 NPrTT= 339833 LenC2= 94846 LenP2D= 191030. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 46 0.000514368 -0.000513420 0.000097178 2 46 -0.000266151 0.000327437 -0.000249212 3 44 0.000284357 0.001095770 0.000006342 4 16 -0.000138988 -0.000062680 -0.000033190 5 16 -0.000102135 -0.000011220 0.000329586 6 16 -0.000178684 -0.000007036 0.000467186 7 15 -0.000103611 0.000013601 -0.000048594 8 15 -0.000016933 -0.000215646 0.000056502 9 6 -0.000166557 -0.000046555 0.000054678 10 1 -0.000013718 0.000022517 -0.000068423 11 6 0.000067667 -0.000093296 -0.000172905 12 1 -0.000005846 0.000039308 -0.000008796 13 6 -0.000172261 0.000011905 -0.000055303 14 6 0.000207251 -0.000233433 -0.000155117 15 6 0.000018743 0.000017177 0.000049855 16 1 0.000012047 0.000010612 -0.000001844 17 1 0.000006079 -0.000006028 0.000000349 18 1 -0.000030270 0.000029295 -0.000071944 19 6 0.000073167 -0.000063079 0.000075279 20 1 -0.000013897 -0.000022362 -0.000005481 21 6 0.000053139 -0.000118923 -0.000049606 22 1 -0.000003053 -0.000021815 -0.000014998 23 6 -0.000093770 -0.000337895 -0.000006393 24 1 0.000019567 0.000030112 0.000005759 25 6 -0.000046128 0.000049947 0.000000673 26 1 -0.000011936 -0.000007079 0.000000891 27 1 -0.000004539 -0.000012594 -0.000014293 28 1 0.000015283 0.000006896 0.000011009 29 6 -0.000063282 0.000043655 0.000043942 30 1 -0.000016395 0.000027779 0.000000340 31 1 -0.000000455 -0.000015719 0.000011402 32 1 -0.000012077 -0.000005078 0.000007524 33 6 -0.000007504 0.000093977 -0.000002834 34 1 0.000004047 -0.000008879 -0.000008689 35 1 0.000021136 0.000002248 -0.000026737 36 1 0.000013598 -0.000016320 -0.000004981 37 6 -0.000033265 -0.000037321 0.000029513 38 1 0.000012390 0.000016686 -0.000040736 39 1 0.000056868 -0.000114055 0.000030262 40 1 0.000027737 0.000009841 -0.000025447 41 6 -0.000091274 -0.000030092 0.000007456 42 1 0.000022870 0.000034853 0.000004544 43 1 0.000011562 0.000008259 0.000003311 44 1 -0.000010104 0.000006322 -0.000020147 45 6 0.000001458 -0.000060371 0.000030985 46 1 -0.000001886 0.000015688 -0.000016250 47 1 0.000012730 -0.000028102 -0.000014076 48 1 0.000025650 0.000027835 -0.000029674 49 6 0.000055403 0.000086600 -0.000232555 50 1 0.000007071 -0.000048306 0.000027018 51 1 0.000027333 -0.000050134 0.000051241 52 1 -0.000019971 0.000025662 0.000048470 53 6 0.000073506 -0.000060693 -0.000012720 54 1 -0.000013306 0.000012567 0.000016295 55 1 -0.000002714 -0.000013030 0.000016359 56 1 -0.000021330 -0.000002667 0.000002751 57 6 0.000096015 0.000002868 -0.000053514 58 1 0.000000821 0.000012655 0.000003461 59 1 0.000012829 0.000013390 -0.000044158 60 1 -0.000030978 0.000022755 0.000006898 61 6 0.000058270 0.000043894 0.000079131 62 1 -0.000001854 0.000018678 -0.000002962 63 1 -0.000029619 0.000011887 -0.000015545 64 1 -0.000008322 0.000003725 0.000004955 65 6 -0.000013286 -0.000020029 -0.000107941 66 1 -0.000056641 0.000046371 0.000030457 67 1 -0.000004069 0.000015637 0.000003787 68 1 -0.000006152 0.000025449 -0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.001095770 RMS 0.000123898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000309896 RMS 0.000051484 Search for a local minimum. Step number 8 out of a maximum of 408 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -3.57D-05 DEPred=-3.19D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 7.76D-02 DXNew= 1.4368D+00 2.3271D-01 Trust test= 1.12D+00 RLast= 7.76D-02 DXMaxT set to 8.54D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00191 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00233 Eigenvalues --- 0.00248 0.00268 0.00409 0.00429 0.00481 Eigenvalues --- 0.00491 0.00551 0.01120 0.01264 0.01752 Eigenvalues --- 0.01938 0.02102 0.02166 0.02317 0.02430 Eigenvalues --- 0.02512 0.02621 0.02691 0.02841 0.02927 Eigenvalues --- 0.03093 0.03159 0.03195 0.03217 0.03427 Eigenvalues --- 0.03505 0.03597 0.03789 0.03939 0.03996 Eigenvalues --- 0.04077 0.04156 0.04377 0.04465 0.04620 Eigenvalues --- 0.05073 0.05089 0.05353 0.05397 0.05433 Eigenvalues --- 0.05440 0.05464 0.05479 0.05488 0.05534 Eigenvalues --- 0.05555 0.05582 0.05586 0.05627 0.05669 Eigenvalues --- 0.05678 0.05696 0.05725 0.05727 0.05742 Eigenvalues --- 0.05795 0.05929 0.06931 0.06978 0.07008 Eigenvalues --- 0.07070 0.07166 0.07316 0.07384 0.07399 Eigenvalues --- 0.07442 0.07583 0.08675 0.09037 0.09468 Eigenvalues --- 0.09782 0.10450 0.10713 0.11128 0.11249 Eigenvalues --- 0.12293 0.12761 0.12972 0.13188 0.13530 Eigenvalues --- 0.13717 0.13879 0.14225 0.14635 0.14893 Eigenvalues --- 0.15728 0.15929 0.15970 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16050 0.16072 0.16161 Eigenvalues --- 0.16264 0.16457 0.16506 0.16952 0.17238 Eigenvalues --- 0.18721 0.19160 0.19436 0.19493 0.19660 Eigenvalues --- 0.20376 0.20391 0.20425 0.20492 0.20540 Eigenvalues --- 0.21178 0.23557 0.26466 0.27178 0.27822 Eigenvalues --- 0.28203 0.28584 0.30144 0.30965 0.31561 Eigenvalues --- 0.32350 0.32731 0.32805 0.32866 0.32909 Eigenvalues --- 0.32933 0.33005 0.33049 0.33051 0.33056 Eigenvalues --- 0.33063 0.33071 0.33084 0.33099 0.33117 Eigenvalues --- 0.33169 0.33205 0.33212 0.33222 0.33260 Eigenvalues --- 0.33279 0.33293 0.33327 0.33349 0.33353 Eigenvalues --- 0.33373 0.33411 0.33424 0.33445 0.33476 Eigenvalues --- 0.33481 0.33488 0.33510 0.33553 0.33569 Eigenvalues --- 0.33586 0.33631 0.33663 0.33937 0.34084 Eigenvalues --- 0.34289 0.34443 0.34711 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 RFO step: Lambda=-2.09664143D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.75775 0.56931 -0.09718 -0.08425 -0.35242 RFO-DIIS coefs: 0.20680 Iteration 1 RMS(Cart)= 0.00573647 RMS(Int)= 0.00002244 Iteration 2 RMS(Cart)= 0.00001890 RMS(Int)= 0.00002001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.17255 -0.00031 -0.00158 -0.00183 -0.00340 5.16915 R2 5.29626 -0.00016 0.00151 -0.00280 -0.00123 5.29503 R3 4.35345 -0.00011 0.00268 -0.00199 0.00066 4.35412 R4 4.37323 -0.00028 0.00310 -0.00444 -0.00137 4.37186 R5 4.27625 -0.00001 0.00043 -0.00042 0.00000 4.27625 R6 5.27642 -0.00007 0.00103 -0.00179 -0.00070 5.27572 R7 4.35209 -0.00003 0.00215 -0.00074 0.00138 4.35347 R8 4.40152 -0.00012 0.00248 -0.00377 -0.00132 4.40020 R9 4.31266 0.00002 0.00110 -0.00034 0.00076 4.31342 R10 4.43781 -0.00004 0.00289 -0.00076 0.00213 4.43994 R11 4.39007 0.00006 0.00262 -0.00056 0.00203 4.39210 R12 4.14012 0.00008 -0.00077 0.00041 -0.00038 4.13975 R13 4.12848 0.00007 -0.00062 0.00118 0.00053 4.12901 R14 4.19657 0.00007 -0.00024 0.00036 0.00011 4.19669 R15 4.17092 0.00002 0.00011 -0.00053 -0.00044 4.17048 R16 4.15787 0.00002 -0.00049 -0.00089 -0.00137 4.15649 R17 4.09428 0.00004 -0.00041 0.00033 -0.00009 4.09420 R18 3.43316 -0.00003 0.00003 0.00052 0.00055 3.43371 R19 3.42807 0.00003 -0.00015 0.00034 0.00019 3.42827 R20 3.43573 -0.00001 -0.00028 0.00018 -0.00009 3.43563 R21 3.43972 -0.00001 -0.00030 -0.00008 -0.00037 3.43934 R22 3.44173 -0.00001 -0.00023 -0.00010 -0.00033 3.44140 R23 3.44516 -0.00006 -0.00021 -0.00025 -0.00046 3.44470 R24 3.44468 -0.00006 -0.00025 -0.00023 -0.00048 3.44421 R25 3.44704 0.00002 -0.00034 0.00007 -0.00027 3.44677 R26 3.44374 -0.00002 -0.00031 0.00006 -0.00024 3.44350 R27 2.06908 -0.00004 -0.00003 -0.00005 -0.00007 2.06901 R28 2.70511 -0.00013 0.00016 -0.00051 -0.00031 2.70479 R29 2.68634 0.00000 0.00027 -0.00029 0.00001 2.68636 R30 2.06453 -0.00003 -0.00007 0.00006 -0.00001 2.06452 R31 2.70078 -0.00007 0.00039 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2.08067 R50 2.08519 -0.00001 0.00005 -0.00009 -0.00003 2.08515 R51 2.08735 0.00000 -0.00019 0.00009 -0.00010 2.08725 R52 2.08194 -0.00003 0.00014 -0.00023 -0.00008 2.08186 R53 2.08387 0.00001 -0.00008 0.00003 -0.00005 2.08382 R54 2.08484 0.00001 0.00004 -0.00011 -0.00008 2.08477 R55 2.08233 -0.00013 -0.00001 -0.00014 -0.00015 2.08218 R56 2.08714 0.00003 -0.00020 0.00017 -0.00003 2.08711 R57 2.08070 -0.00000 0.00002 -0.00007 -0.00006 2.08064 R58 2.08763 0.00001 -0.00016 0.00008 -0.00008 2.08755 R59 2.08050 0.00001 0.00015 -0.00015 -0.00000 2.08050 R60 2.08298 -0.00001 0.00011 -0.00018 -0.00007 2.08291 R61 2.08271 0.00002 -0.00001 0.00003 0.00002 2.08273 R62 2.08676 0.00000 -0.00017 0.00011 -0.00006 2.08670 R63 2.08028 0.00003 -0.00017 0.00003 -0.00014 2.08014 R64 2.08282 0.00003 -0.00025 0.00006 -0.00018 2.08264 R65 2.08071 -0.00006 -0.00034 0.00004 -0.00030 2.08041 R66 2.08673 0.00002 -0.00020 0.00016 -0.00004 2.08668 R67 2.08424 0.00002 0.00007 -0.00013 -0.00006 2.08418 R68 2.08152 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-0.00002 -0.00027 -0.00029 -3.09960 D238 1.10430 0.00004 -0.00000 -0.00020 -0.00020 1.10409 D239 1.01591 0.00001 0.00014 -0.00029 -0.00015 1.01576 D240 -1.09158 -0.00000 0.00017 -0.00047 -0.00030 -1.09188 D241 3.11203 0.00000 0.00018 -0.00040 -0.00021 3.11181 D242 3.10268 -0.00005 -0.00043 -0.00013 -0.00057 3.10211 D243 0.99519 -0.00006 -0.00041 -0.00031 -0.00072 0.99447 D244 -1.08439 -0.00005 -0.00039 -0.00024 -0.00064 -1.08503 D245 -1.22933 -0.00001 0.00064 -0.00105 -0.00041 -1.22974 D246 2.99022 0.00000 0.00063 -0.00092 -0.00029 2.98993 D247 0.88722 -0.00000 0.00067 -0.00094 -0.00027 0.88695 D248 2.98984 -0.00002 0.00035 -0.00099 -0.00065 2.98919 D249 0.92620 -0.00001 0.00034 -0.00087 -0.00052 0.92568 D250 -1.17680 -0.00001 0.00038 -0.00089 -0.00050 -1.17730 D251 0.90400 0.00001 0.00074 -0.00109 -0.00035 0.90366 D252 -1.15963 0.00002 0.00074 -0.00096 -0.00022 -1.15986 D253 3.02055 0.00002 0.00078 -0.00098 -0.00020 3.02035 D254 0.09014 0.00000 -0.00009 -0.00086 -0.00095 0.08920 D255 -3.02651 0.00001 0.00009 -0.00053 -0.00043 -3.02694 D256 3.07177 0.00001 -0.00010 0.00001 -0.00010 3.07167 D257 -0.04488 0.00001 0.00007 0.00035 0.00042 -0.04447 Item Value Threshold Converged? Maximum Force 0.000310 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.033053 0.001800 NO RMS Displacement 0.005735 0.001200 NO Predicted change in Energy=-8.930097D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C19H41P2Pd2RuS3(1+) Framework group C1[X(C19H41P2Pd2RuS3)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 46 0 -0.453669 1.494222 -0.036649 2 46 0 1.707853 -0.172936 0.138816 3 44 0 -0.853857 -1.278085 0.036987 4 16 0 -1.829826 0.353595 1.417324 5 16 0 0.809262 -1.708349 1.602491 6 16 0 1.429158 1.570938 -1.378776 7 15 0 -1.552469 3.472216 -0.007101 8 15 0 3.980424 -0.379176 0.193441 9 6 0 -0.736127 -3.179687 -1.044236 10 1 0 -0.101538 -4.036836 -0.796577 11 6 0 -2.021034 -3.066801 -0.423804 12 1 0 -2.357593 -3.842047 0.268486 13 6 0 -0.210899 -2.167894 -1.893493 14 6 0 -2.839510 -1.923277 -0.678148 15 6 0 1.161170 -2.281102 -2.512422 16 1 0 1.549069 -1.283605 -2.779806 17 1 0 1.122502 -2.898941 -3.426901 18 1 0 1.875594 -2.753239 -1.813635 19 6 0 -4.211507 -1.731052 -0.052859 20 1 0 -4.330873 -0.639040 0.106880 21 6 0 -2.330647 -0.911548 -1.551294 22 1 0 -2.905139 0.016435 -1.672709 23 6 0 -1.023715 -1.002896 -2.105297 24 1 0 -0.615836 -0.165761 -2.683532 25 6 0 -5.273073 -2.201187 -1.067362 26 1 0 -5.185822 -1.663990 -2.026747 27 1 0 -6.285895 -2.036875 -0.665275 28 1 0 -5.154814 -3.281194 -1.266378 29 6 0 -4.383998 -2.447938 1.290704 30 1 0 -4.427460 -3.542629 1.152017 31 1 0 -5.333135 -2.143302 1.758287 32 1 0 -3.558477 -2.212917 1.984103 33 6 0 4.672733 -1.944576 0.819610 34 1 0 5.775121 -1.937257 0.751302 35 1 0 4.376255 -2.094062 1.870057 36 1 0 4.284372 -2.788028 0.224852 37 6 0 4.702818 -0.275343 -1.478136 38 1 0 4.267657 -1.067895 -2.110253 39 1 0 4.453629 0.694183 -1.938548 40 1 0 5.800004 -0.398136 -1.447824 41 6 0 4.906240 0.869236 1.144666 42 1 0 4.638566 0.800014 2.210416 43 1 0 5.993258 0.706438 1.034153 44 1 0 4.657067 1.882277 0.792881 45 6 0 -0.759249 4.930816 -0.752600 46 1 0 0.150789 5.185443 -0.185239 47 1 0 -0.465848 4.702578 -1.790154 48 1 0 -1.439822 5.800369 -0.747428 49 6 0 1.506717 -3.368048 1.378570 50 1 0 2.333508 -3.506173 2.092022 51 1 0 0.723854 -4.111512 1.599884 52 1 0 1.878224 -3.521449 0.353658 53 6 0 -2.074308 4.045942 1.640615 54 1 0 -2.620678 5.002889 1.569574 55 1 0 -2.737165 3.284966 2.085504 56 1 0 -1.201290 4.176063 2.299498 57 6 0 -0.981157 0.627735 3.000436 58 1 0 -1.157262 -0.237323 3.658905 59 1 0 0.101664 0.759791 2.852708 60 1 0 -1.408723 1.532127 3.461824 61 6 0 -3.137163 3.307003 -0.892687 62 1 0 -2.957778 3.050713 -1.948962 63 1 0 -3.710060 2.485894 -0.425754 64 1 0 -3.728847 4.238140 -0.840658 65 6 0 2.463573 2.987985 -0.902020 66 1 0 3.505482 2.798432 -1.211112 67 1 0 2.425160 3.158785 0.184473 68 1 0 2.107520 3.884525 -1.434299 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1377395 0.1088818 0.0762153 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1278 symmetry adapted cartesian basis functions of A symmetry. There are 1140 symmetry adapted basis functions of A symmetry. 1140 basis functions, 1858 primitive gaussians, 1278 cartesian basis functions 142 alpha electrons 142 beta electrons nuclear repulsion energy 5039.7146717475 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 115440 NPrTT= 339833 LenC2= 94847 LenP2D= 191035. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1140 RedAO= T EigKep= 6.02D-06 NBF= 1140 NBsUse= 1140 1.00D-06 EigRej= -1.00D+00 NBFU= 1140 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "nbo.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000299 -0.000000 0.000694 Ang= 0.09 deg. ExpMin= 3.70D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RMN15L) = -2974.96247328 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0840 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 115440 NPrTT= 339833 LenC2= 94847 LenP2D= 191035. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 46 0.000274482 -0.000404023 0.000055673 2 46 -0.000000600 0.000137516 -0.000130296 3 44 0.000249824 0.000898064 0.000275668 4 16 0.000107104 -0.000149920 -0.000126392 5 16 -0.000176224 0.000108682 0.000071233 6 16 -0.000218472 -0.000058997 0.000310404 7 15 0.000035205 -0.000059320 -0.000052171 8 15 -0.000176458 -0.000150325 0.000051341 9 6 -0.000140669 -0.000057468 -0.000016184 10 1 -0.000045536 -0.000005485 -0.000078521 11 6 0.000024627 -0.000080635 -0.000106099 12 1 -0.000003753 0.000031582 0.000007540 13 6 0.000041147 -0.000069611 0.000001388 14 6 0.000142976 -0.000212851 -0.000073343 15 6 -0.000044521 0.000042104 0.000008771 16 1 0.000009059 0.000025991 0.000004760 17 1 0.000003048 -0.000000278 -0.000014079 18 1 -0.000012670 0.000002443 -0.000041709 19 6 0.000007509 -0.000035495 0.000072239 20 1 -0.000002910 -0.000000376 -0.000010890 21 6 -0.000081070 -0.000048538 -0.000109385 22 1 0.000001246 -0.000022341 -0.000018790 23 6 -0.000113804 -0.000191033 -0.000041433 24 1 0.000017480 0.000037305 0.000008760 25 6 -0.000015908 0.000049813 0.000018415 26 1 -0.000005433 -0.000003536 -0.000005975 27 1 -0.000007066 -0.000010164 -0.000007979 28 1 0.000000822 -0.000007697 -0.000003184 29 6 -0.000019845 0.000051578 -0.000004238 30 1 -0.000005368 -0.000003767 0.000001520 31 1 -0.000005302 -0.000010198 0.000007684 32 1 -0.000002112 -0.000009543 0.000007398 33 6 -0.000022609 0.000075813 -0.000007667 34 1 0.000031642 -0.000014698 -0.000003310 35 1 0.000039434 -0.000025234 0.000005309 36 1 0.000015385 -0.000045001 0.000008623 37 6 -0.000032567 -0.000046075 0.000049962 38 1 0.000024109 0.000016268 -0.000054731 39 1 0.000023218 -0.000015863 0.000000584 40 1 0.000038221 0.000011029 -0.000044245 41 6 -0.000107543 -0.000018247 -0.000009127 42 1 0.000034210 0.000029641 0.000020165 43 1 0.000038660 0.000021827 0.000019511 44 1 0.000046538 -0.000001693 0.000030477 45 6 -0.000036078 -0.000050605 0.000002593 46 1 0.000002746 0.000048581 -0.000004932 47 1 0.000019161 0.000002314 -0.000022780 48 1 0.000033123 0.000055641 -0.000026220 49 6 0.000006915 0.000251639 -0.000110435 50 1 0.000029445 -0.000096555 0.000044839 51 1 0.000006126 -0.000120600 0.000027902 52 1 0.000066600 0.000001789 0.000008046 53 6 0.000068826 -0.000026973 -0.000034160 54 1 -0.000027793 0.000023694 0.000054088 55 1 -0.000024401 -0.000005475 0.000031874 56 1 -0.000017561 0.000003821 0.000020396 57 6 -0.000064642 -0.000017316 -0.000195784 58 1 0.000025664 0.000010831 0.000070576 59 1 0.000071027 0.000018480 0.000030338 60 1 -0.000021075 0.000030638 0.000049279 61 6 0.000051800 0.000033284 0.000079097 62 1 -0.000017912 0.000014369 -0.000020041 63 1 -0.000051366 0.000006649 -0.000023491 64 1 -0.000032559 0.000008408 -0.000015154 65 6 -0.000119210 -0.000153957 -0.000040925 66 1 0.000017521 0.000058043 -0.000027853 67 1 0.000028526 0.000057805 0.000026584 68 1 0.000019609 0.000064255 -0.000001510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000898064 RMS 0.000100535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000263615 RMS 0.000042034 Search for a local minimum. Step number 9 out of a maximum of 408 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 DE= -7.30D-06 DEPred=-8.93D-06 R= 8.18D-01 TightC=F SS= 1.41D+00 RLast= 3.94D-02 DXNew= 1.4368D+00 1.1825D-01 Trust test= 8.18D-01 RLast= 3.94D-02 DXMaxT set to 8.54D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00194 0.00228 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00231 0.00234 Eigenvalues --- 0.00264 0.00352 0.00401 0.00431 0.00457 Eigenvalues --- 0.00493 0.00552 0.01144 0.01251 0.01686 Eigenvalues --- 0.01889 0.01978 0.02112 0.02300 0.02339 Eigenvalues --- 0.02490 0.02547 0.02677 0.02811 0.02915 Eigenvalues --- 0.03085 0.03143 0.03195 0.03199 0.03433 Eigenvalues --- 0.03503 0.03609 0.03779 0.03924 0.03993 Eigenvalues --- 0.04062 0.04149 0.04367 0.04465 0.04671 Eigenvalues --- 0.05039 0.05087 0.05352 0.05388 0.05397 Eigenvalues --- 0.05443 0.05454 0.05479 0.05492 0.05542 Eigenvalues --- 0.05553 0.05583 0.05585 0.05642 0.05672 Eigenvalues --- 0.05676 0.05698 0.05725 0.05727 0.05743 Eigenvalues --- 0.05784 0.05815 0.06960 0.07010 0.07012 Eigenvalues --- 0.07082 0.07263 0.07361 0.07385 0.07402 Eigenvalues --- 0.07448 0.07610 0.08702 0.09024 0.09487 Eigenvalues --- 0.09859 0.10442 0.10709 0.11097 0.11279 Eigenvalues --- 0.12297 0.12716 0.12946 0.13236 0.13531 Eigenvalues --- 0.13709 0.13880 0.14236 0.14594 0.14848 Eigenvalues --- 0.15774 0.15923 0.15960 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16007 0.16027 0.16056 0.16080 0.16146 Eigenvalues --- 0.16250 0.16409 0.16838 0.16962 0.17265 Eigenvalues --- 0.18746 0.19128 0.19446 0.19503 0.19663 Eigenvalues --- 0.20344 0.20391 0.20425 0.20490 0.20541 Eigenvalues --- 0.20765 0.24152 0.26234 0.27179 0.27800 Eigenvalues --- 0.28205 0.28532 0.30144 0.30976 0.31560 Eigenvalues --- 0.32350 0.32723 0.32802 0.32867 0.32909 Eigenvalues --- 0.32933 0.33004 0.33049 0.33051 0.33056 Eigenvalues --- 0.33064 0.33071 0.33085 0.33100 0.33117 Eigenvalues --- 0.33170 0.33205 0.33212 0.33227 0.33268 Eigenvalues --- 0.33289 0.33308 0.33333 0.33347 0.33355 Eigenvalues --- 0.33375 0.33421 0.33431 0.33444 0.33476 Eigenvalues --- 0.33482 0.33509 0.33521 0.33549 0.33562 Eigenvalues --- 0.33633 0.33647 0.33705 0.34045 0.34150 Eigenvalues --- 0.34307 0.34444 0.34700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 RFO step: Lambda=-1.17818904D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.87833 0.39114 -0.28803 -0.10956 0.07967 RFO-DIIS coefs: 0.03349 0.01496 Iteration 1 RMS(Cart)= 0.00278740 RMS(Int)= 0.00001000 Iteration 2 RMS(Cart)= 0.00000399 RMS(Int)= 0.00000962 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000962 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.16915 -0.00016 -0.00191 -0.00111 -0.00300 5.16615 R2 5.29503 -0.00017 -0.00176 -0.00090 -0.00264 5.29239 R3 4.35412 -0.00012 0.00058 -0.00065 -0.00007 4.35404 R4 4.37186 -0.00026 -0.00010 -0.00180 -0.00194 4.36992 R5 4.27625 0.00004 -0.00019 0.00042 0.00023 4.27648 R6 5.27572 -0.00002 -0.00188 0.00017 -0.00169 5.27403 R7 4.35347 -0.00012 0.00109 -0.00066 0.00042 4.35389 R8 4.40020 -0.00008 0.00015 -0.00111 -0.00100 4.39920 R9 4.31342 -0.00004 0.00043 -0.00013 0.00030 4.31372 R10 4.43994 -0.00016 0.00143 -0.00178 -0.00034 4.43960 R11 4.39210 -0.00002 0.00130 -0.00071 0.00058 4.39268 R12 4.13975 0.00010 0.00080 0.00037 0.00117 4.14091 R13 4.12901 0.00008 0.00140 -0.00004 0.00135 4.13036 R14 4.19669 0.00009 0.00151 -0.00064 0.00086 4.19755 R15 4.17048 0.00004 0.00073 -0.00030 0.00042 4.17090 R16 4.15649 0.00008 -0.00021 0.00053 0.00032 4.15681 R17 4.09420 0.00006 0.00100 -0.00033 0.00067 4.09487 R18 3.43371 -0.00003 0.00046 -0.00032 0.00015 3.43385 R19 3.42827 0.00002 -0.00002 0.00007 0.00005 3.42832 R20 3.43563 -0.00002 0.00017 -0.00039 -0.00022 3.43541 R21 3.43934 0.00008 -0.00046 0.00043 -0.00002 3.43932 R22 3.44140 0.00006 -0.00039 0.00032 -0.00007 3.44133 R23 3.44470 0.00003 -0.00038 0.00016 -0.00022 3.44448 R24 3.44421 0.00004 -0.00042 0.00024 -0.00018 3.44403 R25 3.44677 0.00006 -0.00027 0.00018 -0.00008 3.44669 R26 3.44350 0.00006 -0.00022 0.00019 -0.00004 3.44347 R27 2.06901 -0.00004 -0.00006 -0.00003 -0.00009 2.06891 R28 2.70479 -0.00008 -0.00036 0.00004 -0.00029 2.70451 R29 2.68636 0.00002 -0.00021 0.00019 -0.00001 2.68635 R30 2.06452 -0.00002 0.00002 -0.00005 -0.00003 2.06448 R31 2.70055 -0.00005 -0.00036 0.00004 -0.00030 2.70025 R32 2.85246 -0.00003 0.00003 -0.00001 0.00002 2.85248 R33 2.71408 -0.00005 -0.00049 0.00007 -0.00041 2.71367 R34 2.87233 0.00009 -0.00015 0.00037 0.00022 2.87255 R35 2.70232 -0.00001 -0.00019 0.00013 -0.00005 2.70227 R36 2.08467 0.00002 -0.00007 0.00010 0.00004 2.08471 R37 2.08684 0.00001 -0.00002 0.00004 0.00002 2.08686 R38 2.08865 -0.00003 -0.00012 -0.00006 -0.00018 2.08847 R39 2.09773 -0.00000 -0.00001 -0.00000 -0.00001 2.09771 R40 2.91359 0.00001 -0.00002 0.00009 0.00008 2.91367 R41 2.89618 -0.00000 -0.00005 0.00011 0.00006 2.89624 R42 2.07520 -0.00002 -0.00001 -0.00002 -0.00003 2.07517 R43 2.68802 -0.00003 -0.00033 0.00009 -0.00024 2.68778 R44 2.07140 0.00003 -0.00005 0.00011 0.00006 2.07146 R45 2.08437 0.00000 -0.00004 0.00002 -0.00001 2.08436 R46 2.08255 0.00000 -0.00003 0.00002 -0.00001 2.08254 R47 2.08728 0.00001 -0.00003 0.00003 0.00000 2.08728 R48 2.08682 0.00000 -0.00006 0.00003 -0.00003 2.08679 R49 2.08067 0.00001 -0.00003 0.00003 0.00000 2.08068 R50 2.08515 0.00000 -0.00005 0.00002 -0.00002 2.08513 R51 2.08725 0.00003 -0.00008 0.00009 0.00001 2.08726 R52 2.08186 -0.00000 -0.00007 0.00001 -0.00006 2.08181 R53 2.08382 0.00003 0.00001 -0.00002 -0.00001 2.08381 R54 2.08477 0.00001 -0.00007 0.00006 -0.00002 2.08475 R55 2.08218 -0.00002 -0.00007 -0.00001 -0.00008 2.08210 R56 2.08711 0.00004 -0.00005 0.00010 0.00006 2.08717 R57 2.08064 0.00001 -0.00006 0.00004 -0.00001 2.08063 R58 2.08755 0.00003 -0.00008 0.00011 0.00003 2.08758 R59 2.08050 -0.00002 -0.00005 0.00001 -0.00004 2.08045 R60 2.08291 0.00001 -0.00007 0.00005 -0.00003 2.08288 R61 2.08273 0.00003 -0.00005 0.00011 0.00006 2.08279 R62 2.08670 0.00002 -0.00005 0.00005 0.00000 2.08670 R63 2.08014 0.00006 -0.00014 0.00016 0.00003 2.08017 R64 2.08264 0.00009 -0.00020 0.00029 0.00008 2.08272 R65 2.08041 0.00001 -0.00028 0.00011 -0.00017 2.08024 R66 2.08668 0.00003 -0.00004 0.00008 0.00004 2.08672 R67 2.08418 0.00003 -0.00008 0.00011 0.00003 2.08421 R68 2.08146 -0.00000 -0.00005 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0.00002 0.00029 -0.00044 -0.00015 1.10394 D239 1.01576 0.00000 0.00037 -0.00070 -0.00033 1.01543 D240 -1.09188 -0.00000 0.00032 -0.00079 -0.00046 -1.09234 D241 3.11181 -0.00000 0.00035 -0.00075 -0.00040 3.11142 D242 3.10211 -0.00002 0.00032 -0.00110 -0.00078 3.10133 D243 0.99447 -0.00002 0.00027 -0.00118 -0.00091 0.99356 D244 -1.08503 -0.00002 0.00030 -0.00115 -0.00084 -1.08587 D245 -1.22974 -0.00001 -0.00028 0.00011 -0.00017 -1.22991 D246 2.98993 -0.00000 -0.00022 0.00018 -0.00004 2.98990 D247 0.88695 -0.00001 -0.00017 0.00007 -0.00010 0.88685 D248 2.98919 -0.00001 -0.00044 0.00026 -0.00018 2.98901 D249 0.92568 -0.00000 -0.00038 0.00033 -0.00005 0.92563 D250 -1.17730 -0.00001 -0.00033 0.00022 -0.00011 -1.17741 D251 0.90366 0.00001 -0.00045 0.00075 0.00029 0.90395 D252 -1.15986 0.00002 -0.00039 0.00082 0.00043 -1.15943 D253 3.02035 0.00001 -0.00034 0.00071 0.00037 3.02071 D254 0.08920 0.00002 -0.00089 0.00068 -0.00021 0.08898 D255 -3.02694 0.00002 -0.00086 0.00082 -0.00004 -3.02698 D256 3.07167 0.00001 0.00025 0.00003 0.00028 3.07195 D257 -0.04447 0.00001 0.00028 0.00017 0.00045 -0.04401 Item Value Threshold Converged? Maximum Force 0.000264 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.013926 0.001800 NO RMS Displacement 0.002787 0.001200 NO Predicted change in Energy=-5.148113D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C19H41P2Pd2RuS3(1+) Framework group C1[X(C19H41P2Pd2RuS3)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 46 0 -0.452540 1.493687 -0.037167 2 46 0 1.706821 -0.173650 0.138475 3 44 0 -0.854739 -1.276906 0.036816 4 16 0 -1.830133 0.355039 1.416936 5 16 0 0.807594 -1.707793 1.603441 6 16 0 1.428577 1.568807 -1.380016 7 15 0 -1.548537 3.473359 -0.006586 8 15 0 3.979279 -0.382446 0.194605 9 6 0 -0.737982 -3.179567 -1.043899 10 1 0 -0.103672 -4.036940 -0.796517 11 6 0 -2.022640 -3.066169 -0.423397 12 1 0 -2.359432 -3.840888 0.269343 13 6 0 -0.212705 -2.168312 -1.893761 14 6 0 -2.840645 -1.922543 -0.677906 15 6 0 1.159028 -2.282024 -2.513367 16 1 0 1.547165 -1.284670 -2.781021 17 1 0 1.119684 -2.899919 -3.427792 18 1 0 1.873716 -2.754364 -1.815142 19 6 0 -4.212351 -1.729314 -0.052012 20 1 0 -4.331109 -0.637113 0.106831 21 6 0 -2.331808 -0.911372 -1.551667 22 1 0 -2.906268 0.016533 -1.673677 23 6 0 -1.025204 -1.003439 -2.105999 24 1 0 -0.617228 -0.166705 -2.684808 25 6 0 -5.274768 -2.199461 -1.065680 26 1 0 -5.187932 -1.662826 -2.025410 27 1 0 -6.287324 -2.034669 -0.663130 28 1 0 -5.156945 -3.279610 -1.264183 29 6 0 -4.385136 -2.444729 1.292333 30 1 0 -4.429422 -3.539507 1.154721 31 1 0 -5.334032 -2.139030 1.759715 32 1 0 -3.559429 -2.209645 1.985470 33 6 0 4.671251 -1.946356 0.824579 34 1 0 5.773691 -1.938893 0.757061 35 1 0 4.374118 -2.093827 1.875095 36 1 0 4.283729 -2.791161 0.231206 37 6 0 4.702878 -0.282425 -1.476636 38 1 0 4.267660 -1.075511 -2.108026 39 1 0 4.454886 0.686591 -1.938668 40 1 0 5.799987 -0.405936 -1.445412 41 6 0 4.904980 0.867889 1.143375 42 1 0 4.636433 0.801986 2.209108 43 1 0 5.992020 0.704161 1.034302 44 1 0 4.656823 1.880079 0.788510 45 6 0 -0.753341 4.929597 -0.754563 46 1 0 0.157420 5.183649 -0.188130 47 1 0 -0.460731 4.698905 -1.791834 48 1 0 -1.432202 5.800497 -0.750814 49 6 0 1.505622 -3.367106 1.378224 50 1 0 2.329409 -3.507357 2.094754 51 1 0 0.721968 -4.111250 1.594617 52 1 0 1.881363 -3.517745 0.354542 53 6 0 -2.065009 4.048274 1.642365 54 1 0 -2.609141 5.006630 1.572836 55 1 0 -2.728802 3.288934 2.088690 56 1 0 -1.190193 4.176017 2.299298 57 6 0 -0.979047 0.630162 2.998667 58 1 0 -1.153032 -0.234856 3.657728 59 1 0 0.103368 0.763303 2.848709 60 1 0 -1.406715 1.534254 3.460601 61 6 0 -3.135587 3.312196 -0.888451 62 1 0 -2.959197 3.057101 -1.945520 63 1 0 -3.709236 2.491691 -0.421410 64 1 0 -3.725230 4.244492 -0.833835 65 6 0 2.463851 2.986562 -0.907689 66 1 0 3.504857 2.797011 -1.219713 67 1 0 2.428541 3.158704 0.178708 68 1 0 2.105972 3.882339 -1.440030 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1377356 0.1089135 0.0762371 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1278 symmetry adapted cartesian basis functions of A symmetry. There are 1140 symmetry adapted basis functions of A symmetry. 1140 basis functions, 1858 primitive gaussians, 1278 cartesian basis functions 142 alpha electrons 142 beta electrons nuclear repulsion energy 5040.0116179701 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 115440 NPrTT= 339833 LenC2= 94853 LenP2D= 191056. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1140 RedAO= T EigKep= 6.02D-06 NBF= 1140 NBsUse= 1140 1.00D-06 EigRej= -1.00D+00 NBFU= 1140 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "nbo.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000154 -0.000077 0.000374 Ang= 0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RMN15L) = -2974.96247859 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0840 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 115440 NPrTT= 339833 LenC2= 94853 LenP2D= 191056. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 46 0.000024588 -0.000236527 0.000012633 2 46 0.000197863 0.000033738 -0.000029501 3 44 0.000108167 0.000506785 0.000182495 4 16 0.000178864 -0.000118881 -0.000082535 5 16 -0.000160429 0.000136480 -0.000046382 6 16 -0.000158195 -0.000035152 0.000168037 7 15 0.000091902 -0.000044014 -0.000039632 8 15 -0.000181173 -0.000091941 0.000041225 9 6 -0.000035004 -0.000010692 -0.000049960 10 1 -0.000003496 -0.000019691 -0.000042125 11 6 0.000016123 -0.000049721 -0.000018817 12 1 0.000001339 0.000010780 0.000019385 13 6 0.000137757 -0.000123827 0.000024632 14 6 0.000021784 -0.000147457 0.000029170 15 6 -0.000060550 0.000044676 -0.000026979 16 1 -0.000002507 0.000012207 0.000008260 17 1 -0.000001603 0.000007680 -0.000017484 18 1 0.000006803 -0.000023341 0.000007218 19 6 -0.000041026 0.000016685 0.000038595 20 1 0.000007693 0.000010716 -0.000008927 21 6 -0.000132601 -0.000005728 -0.000085661 22 1 0.000001097 -0.000010642 -0.000009641 23 6 -0.000105699 -0.000024921 -0.000065035 24 1 0.000003601 0.000018870 0.000014590 25 6 0.000016887 0.000015722 0.000021127 26 1 0.000004008 0.000000330 -0.000005912 27 1 -0.000002444 -0.000001955 0.000001829 28 1 -0.000010496 -0.000013968 -0.000011505 29 6 0.000024750 0.000024827 -0.000044707 30 1 0.000004880 -0.000023896 0.000002016 31 1 -0.000004254 0.000000396 -0.000002438 32 1 0.000007196 -0.000008064 0.000002078 33 6 -0.000017449 0.000017251 -0.000012997 34 1 0.000027375 0.000000381 -0.000003619 35 1 0.000021878 -0.000037775 0.000023087 36 1 0.000033743 -0.000033451 0.000021743 37 6 -0.000004078 -0.000036574 0.000023409 38 1 0.000014506 0.000008940 -0.000037052 39 1 0.000003983 0.000023121 -0.000016534 40 1 0.000021969 0.000008212 -0.000032844 41 6 -0.000068090 -0.000007161 -0.000003159 42 1 0.000022101 0.000014811 0.000018821 43 1 0.000033279 0.000019819 0.000016039 44 1 0.000031594 0.000022197 0.000010904 45 6 -0.000043926 -0.000019323 -0.000021475 46 1 0.000008423 0.000037342 0.000005928 47 1 0.000004214 0.000016588 -0.000012997 48 1 0.000020358 0.000040069 -0.000009116 49 6 -0.000055819 0.000175525 0.000002845 50 1 0.000051283 -0.000059793 0.000030394 51 1 0.000016681 -0.000090057 0.000016276 52 1 0.000016359 -0.000035526 -0.000066826 53 6 0.000032869 0.000005244 -0.000024931 54 1 -0.000021599 0.000013657 0.000048944 55 1 -0.000026163 0.000001647 0.000018706 56 1 -0.000003792 -0.000000433 0.000020362 57 6 -0.000114692 -0.000012375 -0.000161828 58 1 0.000030029 0.000004343 0.000075822 59 1 0.000056647 0.000011774 0.000060653 60 1 -0.000001216 0.000011508 0.000047270 61 6 0.000012993 0.000021016 0.000047046 62 1 -0.000018468 0.000006381 -0.000020141 63 1 -0.000037156 0.000002893 -0.000024049 64 1 -0.000023466 0.000008061 -0.000015535 65 6 -0.000093777 -0.000146947 -0.000021942 66 1 0.000053734 0.000046385 -0.000012102 67 1 0.000023855 0.000059773 0.000021418 68 1 0.000035993 0.000053004 0.000001428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000506785 RMS 0.000067595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000131835 RMS 0.000029674 Search for a local minimum. Step number 10 out of a maximum of 408 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 DE= -5.32D-06 DEPred=-5.15D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.29D-02 DXNew= 1.4368D+00 6.8810D-02 Trust test= 1.03D+00 RLast= 2.29D-02 DXMaxT set to 8.54D-01 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00188 0.00224 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00233 0.00235 Eigenvalues --- 0.00270 0.00312 0.00421 0.00435 0.00485 Eigenvalues --- 0.00544 0.00568 0.01191 0.01278 0.01735 Eigenvalues --- 0.01870 0.01965 0.02142 0.02260 0.02341 Eigenvalues --- 0.02486 0.02596 0.02673 0.02811 0.02902 Eigenvalues --- 0.03100 0.03162 0.03196 0.03225 0.03405 Eigenvalues --- 0.03502 0.03594 0.03744 0.03932 0.03987 Eigenvalues --- 0.04067 0.04162 0.04437 0.04505 0.04541 Eigenvalues --- 0.05024 0.05088 0.05352 0.05396 0.05432 Eigenvalues --- 0.05445 0.05471 0.05490 0.05530 0.05548 Eigenvalues --- 0.05563 0.05583 0.05585 0.05640 0.05665 Eigenvalues --- 0.05679 0.05717 0.05724 0.05729 0.05749 Eigenvalues --- 0.05763 0.05801 0.06996 0.07008 0.07054 Eigenvalues --- 0.07090 0.07156 0.07339 0.07389 0.07416 Eigenvalues --- 0.07455 0.07673 0.08437 0.09016 0.09430 Eigenvalues --- 0.09839 0.10255 0.10592 0.11135 0.11370 Eigenvalues --- 0.12149 0.12438 0.12961 0.13241 0.13497 Eigenvalues --- 0.13716 0.13900 0.14249 0.14506 0.14847 Eigenvalues --- 0.15804 0.15863 0.15951 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16007 Eigenvalues --- 0.16012 0.16037 0.16067 0.16081 0.16107 Eigenvalues --- 0.16219 0.16389 0.16948 0.17015 0.17336 Eigenvalues --- 0.18615 0.19104 0.19456 0.19512 0.19653 Eigenvalues --- 0.20278 0.20400 0.20429 0.20498 0.20539 Eigenvalues --- 0.20821 0.23296 0.26466 0.27180 0.28056 Eigenvalues --- 0.28217 0.28703 0.30119 0.30982 0.31582 Eigenvalues --- 0.32351 0.32765 0.32829 0.32878 0.32912 Eigenvalues --- 0.32934 0.33005 0.33049 0.33052 0.33056 Eigenvalues --- 0.33064 0.33072 0.33085 0.33100 0.33117 Eigenvalues --- 0.33166 0.33205 0.33212 0.33225 0.33268 Eigenvalues --- 0.33288 0.33303 0.33335 0.33351 0.33368 Eigenvalues --- 0.33378 0.33421 0.33444 0.33475 0.33479 Eigenvalues --- 0.33482 0.33514 0.33522 0.33539 0.33563 Eigenvalues --- 0.33637 0.33668 0.33753 0.34069 0.34221 Eigenvalues --- 0.34285 0.34496 0.34748 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 RFO step: Lambda=-5.83012672D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.18698 0.15913 -0.22200 -0.20738 -0.00269 RFO-DIIS coefs: 0.03036 0.10344 -0.04784 Iteration 1 RMS(Cart)= 0.00232206 RMS(Int)= 0.00000365 Iteration 2 RMS(Cart)= 0.00000256 RMS(Int)= 0.00000336 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000336 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.16615 -0.00002 -0.00210 0.00053 -0.00157 5.16458 R2 5.29239 -0.00009 -0.00201 -0.00023 -0.00224 5.29014 R3 4.35404 -0.00005 -0.00023 0.00011 -0.00012 4.35393 R4 4.36992 -0.00012 -0.00162 -0.00003 -0.00165 4.36827 R5 4.27648 0.00008 -0.00013 0.00064 0.00052 4.27700 R6 5.27403 0.00003 -0.00150 0.00060 -0.00091 5.27312 R7 4.35389 -0.00009 0.00044 -0.00079 -0.00035 4.35355 R8 4.39920 -0.00004 -0.00120 0.00005 -0.00115 4.39806 R9 4.31372 -0.00005 0.00022 -0.00044 -0.00022 4.31350 R10 4.43960 -0.00013 0.00038 -0.00127 -0.00089 4.43871 R11 4.39268 -0.00009 0.00052 -0.00068 -0.00015 4.39253 R12 4.14091 0.00007 0.00058 0.00065 0.00123 4.14214 R13 4.13036 0.00004 0.00112 -0.00016 0.00095 4.13131 R14 4.19755 0.00008 0.00081 -0.00005 0.00076 4.19831 R15 4.17090 0.00003 0.00019 0.00024 0.00043 4.17133 R16 4.15681 0.00008 -0.00033 0.00107 0.00074 4.15755 R17 4.09487 0.00006 0.00058 0.00004 0.00062 4.09548 R18 3.43385 0.00001 0.00036 -0.00029 0.00007 3.43393 R19 3.42832 0.00002 0.00010 -0.00011 -0.00002 3.42831 R20 3.43541 0.00002 0.00002 -0.00016 -0.00014 3.43527 R21 3.43932 0.00008 -0.00023 0.00034 0.00012 3.43944 R22 3.44133 0.00006 -0.00022 0.00028 0.00006 3.44139 R23 3.44448 0.00006 -0.00029 0.00027 -0.00003 3.44446 R24 3.44403 0.00009 -0.00029 0.00039 0.00010 3.44412 R25 3.44669 0.00007 -0.00014 0.00023 0.00009 3.44678 R26 3.44347 0.00007 -0.00011 0.00020 0.00009 3.44356 R27 2.06891 0.00000 -0.00005 0.00001 -0.00004 2.06888 R28 2.70451 -0.00000 -0.00033 0.00016 -0.00017 2.70434 R29 2.68635 -0.00002 -0.00014 0.00009 -0.00005 2.68629 R30 2.06448 0.00000 0.00001 -0.00001 0.00000 2.06448 R31 2.70025 -0.00000 -0.00037 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0.00148 -0.00029 0.00119 -2.63220 D78 2.73806 0.00000 0.00130 -0.00042 0.00087 2.73893 D79 -0.02082 0.00000 0.00171 -0.00054 0.00117 -0.01965 D80 0.62146 0.00001 0.00151 -0.00038 0.00113 0.62259 D81 -0.67009 0.00002 0.00199 -0.00058 0.00142 -0.66867 D82 1.09276 0.00004 0.00119 -0.00008 0.00111 1.09387 D83 -1.16266 0.00001 0.00255 -0.00069 0.00186 -1.16080 D84 -3.11865 -0.00001 0.00121 -0.00068 0.00053 -3.11811 D85 2.03403 -0.00002 -0.00081 -0.00032 -0.00113 2.03290 D86 0.98939 -0.00003 -0.00055 -0.00034 -0.00089 0.98850 D87 -1.89651 0.00001 0.00039 -0.00061 -0.00022 -1.89673 D88 0.06356 -0.00002 -0.00079 -0.00021 -0.00100 0.06256 D89 -2.47308 0.00001 -0.00028 0.00012 -0.00016 -2.47324 D90 -3.13086 0.00001 -0.00026 0.00011 -0.00015 -3.13101 D91 2.49381 0.00002 -0.00018 0.00008 -0.00010 2.49371 D92 -2.21121 -0.00001 0.00031 -0.00051 -0.00021 -2.21141 D93 1.65410 -0.00004 0.00008 -0.00079 -0.00071 1.65339 D94 -1.13334 0.00002 0.00058 -0.00024 0.00034 -1.13300 D95 0.69035 -0.00003 0.00008 -0.00045 -0.00037 0.68998 D96 2.46057 0.00001 0.00040 -0.00013 0.00027 2.46084 D97 -2.52427 0.00001 0.00027 -0.00011 0.00015 -2.52411 D98 3.11397 0.00002 0.00021 -0.00001 0.00021 3.11417 D99 1.16524 -0.00003 -0.00030 -0.00079 -0.00109 1.16415 D100 0.21500 -0.00004 -0.00025 -0.00093 -0.00118 0.21382 D101 1.82648 -0.00000 0.00085 -0.00074 0.00011 1.82659 D102 -0.62987 -0.00001 -0.00063 -0.00055 -0.00118 -0.63105 D103 -2.50134 -0.00001 0.00002 -0.00045 -0.00043 -2.50177 D104 3.13626 -0.00000 0.00015 -0.00046 -0.00031 3.13595 D105 2.49546 0.00000 0.00005 -0.00034 -0.00029 2.49517 D106 -1.20805 0.00001 0.00020 -0.00015 0.00005 -1.20800 D107 -2.28334 -0.00004 -0.00118 -0.00085 -0.00203 -2.28538 D108 -0.36109 0.00002 0.00037 -0.00012 0.00024 -0.36084 D109 1.28743 -0.00004 0.00033 -0.00049 -0.00016 1.28727 D110 2.55870 0.00002 0.00001 0.00016 0.00017 2.55887 D111 -3.08895 0.00001 -0.00003 0.00006 0.00003 -3.08893 D112 -2.43833 0.00001 -0.00017 0.00012 -0.00005 -2.43838 D113 -0.50811 -0.00001 0.00001 -0.00028 -0.00027 -0.50837 D114 -1.29912 -0.00000 -0.00023 -0.00028 -0.00051 -1.29963 D115 0.39741 0.00000 0.00022 -0.00010 0.00013 0.39753 D116 -3.13508 0.00001 -0.00010 0.00006 -0.00004 -3.13512 D117 2.48671 0.00001 0.00010 -0.00002 0.00009 2.48680 D118 -2.48310 -0.00000 -0.00024 0.00012 -0.00011 -2.48321 D119 0.38914 -0.00002 -0.00026 -0.00040 -0.00066 0.38848 D120 -0.61570 -0.00001 -0.00020 -0.00040 -0.00059 -0.61630 D121 1.08176 0.00000 0.00024 -0.00010 0.00014 1.08190 D122 -1.17297 0.00001 -0.00102 0.00010 -0.00093 -1.17389 D123 -2.50563 -0.00000 -0.00007 -0.00009 -0.00015 -2.50578 D124 3.12920 0.00000 0.00005 -0.00004 0.00001 3.12921 D125 2.47915 0.00001 0.00014 -0.00005 0.00009 2.47924 D126 -2.60519 -0.00002 0.00243 -0.00055 0.00187 -2.60332 D127 -0.49844 -0.00000 0.00250 -0.00044 0.00205 -0.49638 D128 1.60442 0.00000 0.00229 -0.00031 0.00197 1.60639 D129 -1.25387 -0.00000 0.00105 -0.00008 0.00098 -1.25289 D130 0.85289 0.00001 0.00112 0.00003 0.00116 0.85405 D131 2.95574 0.00002 0.00090 0.00016 0.00107 2.95682 D132 1.66655 -0.00001 0.00081 -0.00068 0.00012 1.66667 D133 -2.55610 -0.00002 0.00054 -0.00061 -0.00008 -2.55618 D134 -0.44593 -0.00002 0.00073 -0.00059 0.00013 -0.44580 D135 3.07939 0.00000 -0.00060 0.00000 -0.00059 3.07880 D136 -1.14326 -0.00000 -0.00087 0.00007 -0.00079 -1.14405 D137 0.96692 -0.00000 -0.00068 0.00010 -0.00058 0.96634 D138 2.73152 0.00003 0.00076 -0.00132 -0.00056 2.73096 D139 0.61751 0.00001 0.00074 -0.00156 -0.00083 0.61669 D140 -1.49605 0.00000 0.00068 -0.00153 -0.00085 -1.49690 D141 1.37637 -0.00000 0.00031 -0.00147 -0.00115 1.37522 D142 -0.73763 -0.00002 0.00029 -0.00171 -0.00142 -0.73905 D143 -2.85119 -0.00003 0.00024 -0.00168 -0.00144 -2.85263 D144 -1.12889 0.00002 -0.00026 0.00000 -0.00025 -1.12915 D145 0.94049 0.00002 -0.00053 0.00016 -0.00037 0.94012 D146 3.05241 0.00002 -0.00062 0.00026 -0.00036 3.05205 D147 1.13592 -0.00001 -0.00105 -0.00010 -0.00115 1.13477 D148 -3.07789 -0.00000 -0.00132 0.00005 -0.00127 -3.07915 D149 -0.96596 -0.00000 -0.00141 0.00015 -0.00126 -0.96722 D150 3.01021 -0.00002 -0.00086 -0.00036 -0.00121 3.00900 D151 -1.20359 -0.00002 -0.00113 -0.00020 -0.00133 -1.20492 D152 0.90833 -0.00002 -0.00122 -0.00010 -0.00132 0.90701 D153 -3.12154 -0.00001 -0.00150 -0.00041 -0.00191 -3.12346 D154 -1.02986 -0.00002 -0.00161 -0.00040 -0.00201 -1.03186 D155 1.04556 -0.00002 -0.00157 -0.00055 -0.00212 1.04344 D156 0.85903 -0.00002 -0.00052 -0.00059 -0.00111 0.85792 D157 2.95072 -0.00002 -0.00063 -0.00058 -0.00121 2.94951 D158 -1.25705 -0.00003 -0.00059 -0.00073 -0.00132 -1.25836 D159 -1.04065 0.00003 -0.00057 -0.00019 -0.00076 -1.04141 D160 1.05104 0.00003 -0.00068 -0.00018 -0.00086 1.05018 D161 3.12646 0.00002 -0.00064 -0.00033 -0.00097 3.12549 D162 -1.08847 -0.00002 -0.00125 -0.00025 -0.00151 -1.08997 D163 0.97939 -0.00001 -0.00108 -0.00016 -0.00125 0.97815 D164 3.07603 -0.00000 -0.00106 -0.00005 -0.00112 3.07492 D165 1.15578 -0.00001 -0.00168 0.00012 -0.00156 1.15422 D166 -3.05955 0.00000 -0.00151 0.00021 -0.00130 -3.06085 D167 -0.96291 0.00001 -0.00149 0.00032 -0.00117 -0.96408 D168 3.04850 -0.00000 -0.00128 -0.00015 -0.00143 3.04706 D169 -1.16683 0.00001 -0.00111 -0.00006 -0.00117 -1.16800 D170 0.92981 0.00001 -0.00109 0.00005 -0.00104 0.92877 D171 3.09652 0.00001 0.00108 0.00005 0.00113 3.09765 D172 -1.08032 -0.00000 0.00119 -0.00022 0.00097 -1.07935 D173 1.00006 0.00002 0.00128 0.00008 0.00136 1.00142 D174 0.95608 -0.00000 0.00055 -0.00014 0.00041 0.95649 D175 3.06243 -0.00001 0.00066 -0.00041 0.00025 3.06268 D176 -1.14038 0.00001 0.00075 -0.00011 0.00064 -1.13974 D177 -0.91694 -0.00001 0.00076 0.00001 0.00077 -0.91617 D178 1.18940 -0.00002 0.00088 -0.00026 0.00062 1.19002 D179 -3.01340 0.00000 0.00096 0.00004 0.00101 -3.01240 D180 -1.01735 -0.00002 -0.00012 -0.00012 -0.00024 -1.01760 D181 1.04175 -0.00002 -0.00000 -0.00021 -0.00021 1.04154 D182 -3.12012 -0.00003 -0.00028 -0.00029 -0.00057 -3.12069 D183 1.19429 0.00003 0.00073 0.00037 0.00110 1.19539 D184 -3.02979 0.00003 0.00085 0.00028 0.00113 -3.02866 D185 -0.90848 0.00002 0.00057 0.00020 0.00077 -0.90771 D186 3.04992 0.00000 0.00077 0.00003 0.00080 3.05072 D187 -1.17416 0.00000 0.00088 -0.00005 0.00083 -1.17333 D188 0.94716 -0.00001 0.00060 -0.00013 0.00047 0.94762 D189 1.11574 0.00002 0.00042 -0.00083 -0.00041 1.11533 D190 -3.06903 0.00001 0.00066 -0.00105 -0.00039 -3.06942 D191 -0.96471 0.00001 0.00049 -0.00107 -0.00057 -0.96528 D192 -1.16033 -0.00002 -0.00004 -0.00113 -0.00118 -1.16151 D193 0.93808 -0.00002 0.00020 -0.00136 -0.00116 0.93692 D194 3.04241 -0.00003 0.00003 -0.00137 -0.00134 3.04106 D195 -3.01381 0.00001 -0.00004 -0.00093 -0.00097 -3.01479 D196 -0.91540 0.00000 0.00020 -0.00116 -0.00096 -0.91636 D197 1.18892 -0.00000 0.00003 -0.00117 -0.00114 1.18778 D198 -0.02043 0.00002 0.00033 0.00037 0.00069 -0.01973 D199 3.08650 0.00002 -0.00009 0.00071 0.00062 3.08712 D200 -3.07775 0.00002 -0.00048 0.00077 0.00029 -3.07745 D201 0.02918 0.00002 -0.00089 0.00111 0.00022 0.02940 D202 0.05492 -0.00001 -0.00017 -0.00006 -0.00022 0.05470 D203 -3.05053 -0.00003 -0.00014 -0.00066 -0.00080 -3.05133 D204 3.11256 -0.00000 0.00065 -0.00046 0.00019 3.11275 D205 0.00711 -0.00002 0.00068 -0.00107 -0.00039 0.00672 D206 -3.13727 0.00001 0.00056 -0.00033 0.00024 -3.13703 D207 -0.00760 0.00001 0.00031 -0.00018 0.00014 -0.00746 D208 -0.03054 0.00001 0.00015 0.00002 0.00017 -0.03037 D209 3.09913 0.00001 -0.00010 0.00017 0.00007 3.09920 D210 -1.16891 0.00001 -0.00025 0.00193 0.00168 -1.16724 D211 3.01763 0.00002 -0.00027 0.00198 0.00171 3.01934 D212 0.92828 0.00002 -0.00010 0.00183 0.00173 0.93001 D213 -2.74255 -0.00001 -0.00014 0.00113 0.00099 -2.74156 D214 1.44400 -0.00000 -0.00016 0.00118 0.00102 1.44502 D215 -0.64536 -0.00000 0.00001 0.00104 0.00104 -0.64432 D216 0.36153 0.00001 -0.00017 0.00177 0.00159 0.36313 D217 -1.73510 0.00002 -0.00019 0.00181 0.00162 -1.73348 D218 2.45873 0.00002 -0.00002 0.00167 0.00165 2.46037 D219 -0.06533 0.00001 0.00009 0.00011 0.00020 -0.06512 D220 3.05084 0.00001 -0.00008 0.00021 0.00013 3.05096 D221 3.11208 -0.00001 0.00013 -0.00051 -0.00038 3.11169 D222 -0.05495 -0.00001 -0.00005 -0.00041 -0.00046 -0.05541 D223 0.96745 -0.00001 0.00001 -0.00079 -0.00078 0.96666 D224 3.00215 -0.00001 -0.00003 -0.00088 -0.00091 3.00124 D225 -1.12145 -0.00001 -0.00007 -0.00077 -0.00085 -1.12229 D226 2.55522 -0.00000 0.00022 -0.00097 -0.00074 2.55448 D227 -1.69326 -0.00001 0.00018 -0.00105 -0.00087 -1.69413 D228 0.46633 -0.00000 0.00014 -0.00095 -0.00080 0.46552 D229 -0.57437 -0.00000 0.00047 -0.00112 -0.00065 -0.57501 D230 1.46034 -0.00001 0.00043 -0.00120 -0.00077 1.45957 D231 -2.66326 -0.00000 0.00039 -0.00110 -0.00071 -2.66397 D232 -3.03474 -0.00001 -0.00036 -0.00009 -0.00044 -3.03519 D233 -0.05049 -0.00002 0.00044 -0.00075 -0.00031 -0.05080 D234 0.09544 -0.00001 -0.00060 0.00006 -0.00054 0.09490 D235 3.07970 -0.00002 0.00020 -0.00061 -0.00040 3.07929 D236 -0.99204 -0.00001 0.00003 0.00026 0.00030 -0.99175 D237 -3.09981 -0.00001 -0.00007 0.00034 0.00027 -3.09954 D238 1.10394 -0.00001 -0.00002 0.00030 0.00029 1.10423 D239 1.01543 -0.00001 -0.00004 0.00021 0.00017 1.01560 D240 -1.09234 -0.00000 -0.00014 0.00029 0.00014 -1.09220 D241 3.11142 -0.00000 -0.00009 0.00025 0.00016 3.11158 D242 3.10133 0.00001 -0.00014 0.00033 0.00019 3.10152 D243 0.99356 0.00002 -0.00025 0.00041 0.00016 0.99372 D244 -1.08587 0.00001 -0.00020 0.00038 0.00018 -1.08569 D245 -1.22991 -0.00001 -0.00037 0.00024 -0.00013 -1.23004 D246 2.98990 -0.00001 -0.00028 0.00021 -0.00007 2.98983 D247 0.88685 -0.00001 -0.00028 0.00015 -0.00013 0.88672 D248 2.98901 0.00000 -0.00044 0.00035 -0.00009 2.98892 D249 0.92563 0.00000 -0.00035 0.00032 -0.00003 0.92560 D250 -1.17741 0.00000 -0.00035 0.00026 -0.00009 -1.17750 D251 0.90395 0.00000 -0.00034 0.00034 -0.00001 0.90394 D252 -1.15943 0.00000 -0.00025 0.00031 0.00006 -1.15937 D253 3.02071 0.00000 -0.00025 0.00025 -0.00000 3.02071 D254 0.08898 0.00002 -0.00066 0.00080 0.00014 0.08912 D255 -3.02698 0.00002 -0.00048 0.00070 0.00022 -3.02677 D256 3.07195 0.00000 0.00014 0.00014 0.00027 3.07223 D257 -0.04401 0.00000 0.00032 0.00003 0.00035 -0.04366 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.012245 0.001800 NO RMS Displacement 0.002322 0.001200 NO Predicted change in Energy=-2.625832D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C19H41P2Pd2RuS3(1+) Framework group C1[X(C19H41P2Pd2RuS3)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 46 0 -0.451633 1.493304 -0.037794 2 46 0 1.706276 -0.174551 0.137859 3 44 0 -0.855631 -1.275817 0.036569 4 16 0 -1.830002 0.356121 1.416620 5 16 0 0.806125 -1.707177 1.603555 6 16 0 1.428583 1.567328 -1.380465 7 15 0 -1.545053 3.474698 -0.006308 8 15 0 3.978355 -0.385720 0.195702 9 6 0 -0.739926 -3.179323 -1.044091 10 1 0 -0.105758 -4.036968 -0.797379 11 6 0 -2.024092 -3.065533 -0.422849 12 1 0 -2.360702 -3.839856 0.270424 13 6 0 -0.214885 -2.168346 -1.894381 14 6 0 -2.841978 -1.921925 -0.677207 15 6 0 1.156254 -2.282255 -2.515165 16 1 0 1.544720 -1.284843 -2.782163 17 1 0 1.115841 -2.899236 -3.430177 18 1 0 1.871267 -2.755699 -1.818070 19 6 0 -4.213165 -1.728093 -0.050281 20 1 0 -4.331127 -0.635841 0.108834 21 6 0 -2.333690 -0.911135 -1.551730 22 1 0 -2.908276 0.016640 -1.674006 23 6 0 -1.027416 -1.003556 -2.106625 24 1 0 -0.619645 -0.167019 -2.685901 25 6 0 -5.276652 -2.197263 -1.063282 26 1 0 -5.190050 -1.660596 -2.023016 27 1 0 -6.288812 -2.031738 -0.660045 28 1 0 -5.159861 -3.277494 -1.262025 29 6 0 -4.385472 -2.443719 1.293962 30 1 0 -4.430623 -3.538446 1.156103 31 1 0 -5.333855 -2.137505 1.762049 32 1 0 -3.559144 -2.209446 1.986625 33 6 0 4.670117 -1.948385 0.829134 34 1 0 5.772643 -1.940406 0.762694 35 1 0 4.372189 -2.094413 1.879639 36 1 0 4.283915 -2.794565 0.236862 37 6 0 4.703270 -0.288783 -1.475201 38 1 0 4.268136 -1.082247 -2.106179 39 1 0 4.456342 0.679860 -1.938599 40 1 0 5.800323 -0.412850 -1.443152 41 6 0 4.903792 0.866328 1.142565 42 1 0 4.634081 0.803502 2.208197 43 1 0 5.990897 0.701628 1.035290 44 1 0 4.656965 1.877838 0.784819 45 6 0 -0.748379 4.929194 -0.756248 46 1 0 0.163515 5.182271 -0.191175 47 1 0 -0.457354 4.697112 -1.793683 48 1 0 -1.425511 5.801455 -0.752590 49 6 0 1.504363 -3.366261 1.377377 50 1 0 2.328436 -3.506993 2.093595 51 1 0 0.721235 -4.111085 1.593694 52 1 0 1.879874 -3.516217 0.353488 53 6 0 -2.056984 4.050585 1.643754 54 1 0 -2.598403 5.010624 1.575866 55 1 0 -2.722384 3.293082 2.090867 56 1 0 -1.180738 4.175284 2.299366 57 6 0 -0.977719 0.632285 2.997570 58 1 0 -1.149782 -0.232703 3.657219 59 1 0 0.104444 0.766886 2.846691 60 1 0 -1.406084 1.535865 3.459940 61 6 0 -3.134189 3.317352 -0.885075 62 1 0 -2.960424 3.063438 -1.942878 63 1 0 -3.708745 2.497407 -0.418183 64 1 0 -3.721944 4.250727 -0.828206 65 6 0 2.465034 2.984994 -0.910749 66 1 0 3.505883 2.794260 -1.222702 67 1 0 2.430207 3.159433 0.175327 68 1 0 2.107958 3.880195 -1.444639 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1377226 0.1089340 0.0762478 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1278 symmetry adapted cartesian basis functions of A symmetry. There are 1140 symmetry adapted basis functions of A symmetry. 1140 basis functions, 1858 primitive gaussians, 1278 cartesian basis functions 142 alpha electrons 142 beta electrons nuclear repulsion energy 5040.1482128619 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 115440 NPrTT= 339833 LenC2= 94850 LenP2D= 191050. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1140 RedAO= T EigKep= 6.02D-06 NBF= 1140 NBsUse= 1140 1.00D-06 EigRej= -1.00D+00 NBFU= 1140 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "nbo.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000095 -0.000083 0.000348 Ang= 0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RMN15L) = -2974.96248128 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0840 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 115440 NPrTT= 339833 LenC2= 94850 LenP2D= 191050. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 46 -0.000144593 -0.000070014 0.000015737 2 46 0.000278341 -0.000013879 0.000058733 3 44 -0.000005636 0.000182484 0.000065175 4 16 0.000164926 -0.000064240 -0.000022709 5 16 -0.000118305 0.000086662 -0.000069473 6 16 -0.000062983 0.000003365 -0.000000152 7 15 0.000100355 -0.000005032 -0.000035163 8 15 -0.000117097 -0.000060513 0.000023255 9 6 0.000039691 0.000018216 -0.000059649 10 1 0.000011866 -0.000021624 -0.000005784 11 6 0.000022181 -0.000030616 0.000025230 12 1 0.000015735 0.000001619 0.000011073 13 6 0.000122316 -0.000109321 0.000018301 14 6 -0.000042214 -0.000082249 0.000070347 15 6 -0.000042676 0.000033222 -0.000032982 16 1 -0.000002836 0.000002103 0.000007231 17 1 -0.000004204 0.000012715 -0.000013784 18 1 0.000009456 -0.000028709 0.000022783 19 6 -0.000045322 0.000028330 -0.000001006 20 1 0.000005053 0.000000092 -0.000004200 21 6 -0.000104067 -0.000004456 -0.000041243 22 1 -0.000000810 -0.000000291 0.000000955 23 6 -0.000087739 0.000063409 -0.000058155 24 1 0.000000746 0.000005844 0.000014191 25 6 0.000019409 -0.000003161 0.000012269 26 1 0.000003472 0.000003988 -0.000004826 27 1 -0.000002218 0.000001229 0.000004394 28 1 -0.000008557 -0.000005953 -0.000009562 29 6 0.000017394 0.000008220 -0.000033138 30 1 0.000005743 -0.000016549 -0.000000113 31 1 -0.000001116 0.000000765 0.000001506 32 1 0.000010536 0.000001989 0.000004804 33 6 0.000001768 -0.000009093 -0.000008874 34 1 0.000014847 0.000011995 -0.000004348 35 1 0.000016313 -0.000016164 0.000013739 36 1 0.000023765 -0.000012276 0.000019625 37 6 0.000014145 -0.000021641 0.000002141 38 1 0.000003869 0.000004313 -0.000012308 39 1 -0.000012280 0.000036597 -0.000013428 40 1 0.000005413 0.000004239 -0.000014197 41 6 -0.000021417 0.000006050 0.000007541 42 1 0.000008254 0.000000795 0.000009021 43 1 0.000016805 0.000009899 0.000007346 44 1 0.000015043 0.000010765 0.000008998 45 6 -0.000022396 0.000004169 -0.000023111 46 1 0.000005517 0.000017903 0.000006229 47 1 0.000002111 0.000016044 -0.000000756 48 1 0.000000540 0.000011545 0.000005597 49 6 -0.000053583 0.000065880 0.000057185 50 1 0.000017997 -0.000021256 0.000005381 51 1 0.000009511 -0.000039336 -0.000006316 52 1 0.000004699 -0.000028660 -0.000061464 53 6 0.000003723 0.000019568 -0.000003312 54 1 -0.000009501 0.000000248 0.000024505 55 1 -0.000014324 -0.000000262 0.000005702 56 1 0.000003073 -0.000005578 0.000013974 57 6 -0.000104126 -0.000010007 -0.000082940 58 1 0.000018946 -0.000002277 0.000042408 59 1 0.000032731 -0.000003040 0.000047424 60 1 0.000007008 -0.000004180 0.000023836 61 6 -0.000014813 0.000005649 0.000013053 62 1 -0.000010438 0.000001096 -0.000011288 63 1 -0.000015920 0.000001676 -0.000016224 64 1 -0.000006247 0.000006357 -0.000007582 65 6 -0.000054616 -0.000078944 -0.000017804 66 1 0.000033057 0.000016693 -0.000007602 67 1 0.000020760 0.000030413 0.000015608 68 1 0.000022918 0.000033173 -0.000001804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278341 RMS 0.000043837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000095085 RMS 0.000020772 Search for a local minimum. Step number 11 out of a maximum of 408 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 DE= -2.68D-06 DEPred=-2.63D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.75D-02 DXNew= 1.4368D+00 5.2584D-02 Trust test= 1.02D+00 RLast= 1.75D-02 DXMaxT set to 8.54D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00208 0.00224 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00232 0.00234 0.00238 Eigenvalues --- 0.00275 0.00358 0.00424 0.00437 0.00478 Eigenvalues --- 0.00517 0.00535 0.01209 0.01276 0.01666 Eigenvalues --- 0.01737 0.01979 0.02180 0.02248 0.02348 Eigenvalues --- 0.02500 0.02592 0.02669 0.02799 0.02872 Eigenvalues --- 0.03098 0.03151 0.03197 0.03203 0.03348 Eigenvalues --- 0.03502 0.03608 0.03720 0.03945 0.03978 Eigenvalues --- 0.04061 0.04146 0.04448 0.04455 0.04571 Eigenvalues --- 0.05037 0.05089 0.05351 0.05388 0.05397 Eigenvalues --- 0.05445 0.05465 0.05484 0.05522 0.05542 Eigenvalues --- 0.05546 0.05583 0.05586 0.05629 0.05657 Eigenvalues --- 0.05681 0.05712 0.05722 0.05725 0.05731 Eigenvalues --- 0.05752 0.05799 0.06753 0.06997 0.07015 Eigenvalues --- 0.07072 0.07103 0.07328 0.07390 0.07408 Eigenvalues --- 0.07463 0.07708 0.08688 0.09051 0.09272 Eigenvalues --- 0.09843 0.10069 0.10588 0.11109 0.11548 Eigenvalues --- 0.11760 0.12395 0.12965 0.13243 0.13484 Eigenvalues --- 0.13672 0.13884 0.14059 0.14340 0.14942 Eigenvalues --- 0.15622 0.15893 0.15949 0.15982 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16006 Eigenvalues --- 0.16022 0.16034 0.16065 0.16079 0.16147 Eigenvalues --- 0.16303 0.16345 0.16902 0.17118 0.17282 Eigenvalues --- 0.18565 0.19138 0.19456 0.19522 0.19678 Eigenvalues --- 0.20323 0.20400 0.20428 0.20501 0.20543 Eigenvalues --- 0.21158 0.22162 0.26398 0.27181 0.27968 Eigenvalues --- 0.28214 0.28713 0.30123 0.30975 0.31606 Eigenvalues --- 0.32352 0.32764 0.32838 0.32876 0.32911 Eigenvalues --- 0.32934 0.33008 0.33049 0.33055 0.33056 Eigenvalues --- 0.33064 0.33072 0.33082 0.33099 0.33117 Eigenvalues --- 0.33161 0.33204 0.33211 0.33219 0.33267 Eigenvalues --- 0.33289 0.33303 0.33332 0.33351 0.33367 Eigenvalues --- 0.33370 0.33399 0.33428 0.33452 0.33475 Eigenvalues --- 0.33484 0.33499 0.33530 0.33541 0.33564 Eigenvalues --- 0.33626 0.33664 0.33685 0.33981 0.34080 Eigenvalues --- 0.34291 0.34532 0.34736 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-2.98310975D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.37502 -0.19809 -0.02828 -0.14356 -0.01617 RFO-DIIS coefs: -0.00979 -0.00031 0.06967 -0.04849 Iteration 1 RMS(Cart)= 0.00211600 RMS(Int)= 0.00000695 Iteration 2 RMS(Cart)= 0.00000189 RMS(Int)= 0.00000686 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000686 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.16458 0.00007 -0.00101 0.00066 -0.00037 5.16421 R2 5.29014 -0.00002 -0.00121 -0.00008 -0.00130 5.28884 R3 4.35393 -0.00000 -0.00052 0.00051 -0.00000 4.35392 R4 4.36827 -0.00001 -0.00166 0.00077 -0.00087 4.36740 R5 4.27700 0.00005 0.00019 0.00029 0.00048 4.27748 R6 5.27312 0.00006 -0.00026 0.00069 0.00041 5.27353 R7 4.35355 -0.00003 -0.00045 -0.00018 -0.00063 4.35292 R8 4.39806 0.00003 -0.00146 0.00081 -0.00062 4.39743 R9 4.31350 -0.00003 -0.00022 -0.00020 -0.00042 4.31307 R10 4.43871 -0.00008 -0.00073 -0.00045 -0.00118 4.43753 R11 4.39253 -0.00010 -0.00037 -0.00037 -0.00074 4.39179 R12 4.14214 0.00003 0.00037 0.00047 0.00084 4.14298 R13 4.13131 0.00000 0.00034 -0.00008 0.00026 4.13157 R14 4.19831 0.00005 0.00001 0.00042 0.00043 4.19874 R15 4.17133 0.00003 -0.00017 0.00045 0.00028 4.17162 R16 4.15755 0.00005 0.00003 0.00073 0.00076 4.15830 R17 4.09548 0.00004 0.00005 0.00028 0.00033 4.09581 R18 3.43393 0.00000 0.00009 -0.00020 -0.00012 3.43381 R19 3.42831 0.00001 0.00005 -0.00011 -0.00006 3.42825 R20 3.43527 0.00001 -0.00011 -0.00004 -0.00015 3.43512 R21 3.43944 0.00004 0.00011 0.00007 0.00017 3.43961 R22 3.44139 0.00004 0.00006 0.00008 0.00014 3.44153 R23 3.44446 0.00005 -0.00002 0.00012 0.00011 3.44456 R24 3.44412 0.00005 0.00005 0.00012 0.00017 3.44429 R25 3.44678 0.00004 0.00006 0.00010 0.00016 3.44694 R26 3.44356 0.00004 0.00007 0.00009 0.00016 3.44372 R27 2.06888 0.00002 -0.00002 0.00004 0.00002 2.06890 R28 2.70434 0.00003 -0.00011 0.00011 -0.00001 2.70432 R29 2.68629 -0.00003 -0.00002 -0.00005 -0.00007 2.68622 R30 2.06448 0.00000 0.00001 -0.00003 -0.00001 2.06447 R31 2.70004 0.00003 -0.00016 0.00015 -0.00002 2.70002 R32 2.85240 -0.00003 -0.00017 0.00005 -0.00012 2.85228 R33 2.71358 0.00008 -0.00014 0.00032 0.00018 2.71375 R34 2.87261 -0.00001 -0.00006 0.00013 0.00007 2.87268 R35 2.70227 0.00001 -0.00003 0.00009 0.00006 2.70233 R36 2.08472 -0.00000 0.00003 -0.00003 0.00000 2.08472 R37 2.08688 0.00000 0.00001 0.00001 0.00002 2.08690 R38 2.08841 0.00003 -0.00002 0.00006 0.00004 2.08845 R39 2.09772 -0.00000 0.00000 -0.00002 -0.00002 2.09770 R40 2.91367 -0.00001 -0.00008 0.00004 -0.00003 2.91364 R41 2.89616 -0.00002 -0.00014 0.00004 -0.00010 2.89606 R42 2.07515 0.00000 -0.00002 0.00001 -0.00001 2.07513 R43 2.68767 0.00002 -0.00009 0.00010 0.00001 2.68768 R44 2.07150 -0.00000 0.00003 -0.00001 0.00002 2.07152 R45 2.08436 0.00001 -0.00001 0.00003 0.00002 2.08438 R46 2.08253 0.00000 -0.00001 0.00002 0.00001 2.08254 R47 2.08730 0.00001 0.00001 0.00001 0.00002 2.08732 R48 2.08682 0.00002 0.00001 0.00003 0.00004 2.08686 R49 2.08068 0.00000 -0.00000 0.00001 0.00001 2.08069 R50 2.08512 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2.08123 0.00002 0.00004 0.00004 0.00009 2.08131 R70 2.08038 0.00002 0.00009 0.00003 0.00012 2.08050 R71 2.08191 0.00000 0.00004 0.00001 0.00005 2.08196 R72 2.08180 0.00001 0.00001 0.00003 0.00004 2.08184 R73 2.08762 -0.00000 -0.00001 -0.00000 -0.00001 2.08761 R74 2.08717 0.00001 0.00005 -0.00001 0.00003 2.08720 R75 2.08475 0.00003 0.00007 0.00001 0.00008 2.08484 R76 2.07973 0.00002 0.00006 0.00002 0.00008 2.07981 R77 2.08207 0.00002 0.00002 0.00007 0.00008 2.08215 A1 1.70176 -0.00002 0.00017 -0.00011 0.00006 1.70182 A2 2.72586 -0.00006 -0.00061 -0.00043 -0.00103 2.72483 A3 1.73604 -0.00000 0.00014 -0.00011 0.00004 1.73608 A4 2.49126 0.00005 0.00034 0.00033 0.00066 2.49192 A5 2.62413 -0.00002 0.00012 -0.00017 -0.00003 2.62409 A6 1.70549 0.00006 0.00002 0.00038 0.00040 1.70589 A7 1.95304 -0.00004 -0.00016 -0.00021 -0.00038 1.95266 A8 1.70961 -0.00005 -0.00022 -0.00026 -0.00048 1.70913 A9 2.57554 0.00002 0.00033 0.00019 0.00051 2.57606 A10 1.73367 -0.00003 -0.00015 -0.00032 -0.00046 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-0.00075 -0.00083 -2.58773 D77 -2.63220 -0.00001 0.00026 0.00010 0.00037 -2.63183 D78 2.73893 -0.00001 0.00018 -0.00005 0.00013 2.73906 D79 -0.01965 -0.00002 0.00036 -0.00020 0.00016 -0.01949 D80 0.62259 -0.00001 0.00034 -0.00008 0.00025 0.62284 D81 -0.66867 -0.00001 0.00046 -0.00011 0.00035 -0.66832 D82 1.09387 0.00003 0.00029 0.00006 0.00034 1.09421 D83 -1.16080 -0.00002 0.00078 -0.00012 0.00066 -1.16014 D84 -3.11811 -0.00003 -0.00004 -0.00038 -0.00043 -3.11854 D85 2.03290 -0.00002 -0.00102 -0.00025 -0.00127 2.03163 D86 0.98850 -0.00002 -0.00072 -0.00028 -0.00100 0.98750 D87 -1.89673 0.00001 0.00013 -0.00050 -0.00037 -1.89710 D88 0.06256 -0.00002 -0.00065 -0.00022 -0.00087 0.06168 D89 -2.47324 0.00001 -0.00012 0.00010 -0.00002 -2.47326 D90 -3.13101 0.00001 -0.00015 0.00012 -0.00002 -3.13104 D91 2.49371 0.00002 -0.00014 0.00014 -0.00001 2.49370 D92 -2.21141 -0.00002 0.00029 -0.00082 -0.00052 -2.21193 D93 1.65339 -0.00004 -0.00066 -0.00076 -0.00142 1.65197 D94 -1.13300 0.00001 0.00036 -0.00036 0.00000 -1.13299 D95 0.68998 -0.00002 -0.00011 -0.00050 -0.00062 0.68936 D96 2.46084 0.00000 0.00019 -0.00017 0.00002 2.46086 D97 -2.52411 0.00001 0.00018 -0.00021 -0.00004 -2.52415 D98 3.11417 0.00001 0.00018 -0.00014 0.00004 3.11421 D99 1.16415 -0.00001 -0.00071 -0.00039 -0.00110 1.16304 D100 0.21382 -0.00002 -0.00068 -0.00059 -0.00127 0.21256 D101 1.82659 -0.00001 -0.00014 -0.00025 -0.00039 1.82620 D102 -0.63105 -0.00001 -0.00067 -0.00038 -0.00105 -0.63210 D103 -2.50177 0.00000 -0.00015 -0.00015 -0.00030 -2.50207 D104 3.13595 0.00000 -0.00009 -0.00017 -0.00026 3.13569 D105 2.49517 0.00001 -0.00011 -0.00010 -0.00021 2.49496 D106 -1.20800 0.00001 0.00019 -0.00014 0.00005 -1.20796 D107 -2.28538 -0.00003 -0.00101 -0.00080 -0.00180 -2.28718 D108 -0.36084 0.00002 0.00015 -0.00002 0.00013 -0.36071 D109 1.28727 -0.00004 -0.00005 -0.00017 -0.00022 1.28705 D110 2.55887 0.00002 0.00004 0.00024 0.00028 2.55915 D111 -3.08893 0.00001 -0.00001 0.00015 0.00014 -3.08878 D112 -2.43838 0.00002 -0.00004 0.00018 0.00014 -2.43824 D113 -0.50837 -0.00001 -0.00008 -0.00033 -0.00042 -0.50879 D114 -1.29963 -0.00000 -0.00019 -0.00029 -0.00048 -1.30011 D115 0.39753 0.00000 0.00005 -0.00015 -0.00010 0.39743 D116 -3.13512 0.00001 -0.00004 0.00004 0.00000 -3.13512 D117 2.48680 0.00001 0.00002 -0.00000 0.00002 2.48682 D118 -2.48321 0.00000 -0.00004 0.00000 -0.00003 -2.48324 D119 0.38848 -0.00001 -0.00044 -0.00033 -0.00078 0.38770 D120 -0.61630 -0.00002 -0.00035 -0.00033 -0.00068 -0.61697 D121 1.08190 -0.00000 -0.00002 -0.00007 -0.00009 1.08181 D122 -1.17389 0.00001 -0.00064 -0.00010 -0.00075 -1.17464 D123 -2.50578 0.00001 -0.00009 -0.00001 -0.00009 -2.50588 D124 3.12921 0.00001 -0.00001 0.00001 0.00000 3.12921 D125 2.47924 0.00000 0.00001 0.00001 0.00002 2.47926 D126 -2.60332 -0.00002 0.00113 -0.00063 0.00049 -2.60283 D127 -0.49638 -0.00002 0.00123 -0.00063 0.00060 -0.49578 D128 1.60639 -0.00001 0.00121 -0.00053 0.00067 1.60706 D129 -1.25289 0.00001 0.00074 -0.00035 0.00040 -1.25249 D130 0.85405 0.00001 0.00085 -0.00034 0.00051 0.85455 D131 2.95682 0.00002 0.00082 -0.00024 0.00058 2.95740 D132 1.66667 -0.00002 0.00015 -0.00060 -0.00046 1.66620 D133 -2.55618 -0.00001 -0.00012 -0.00040 -0.00053 -2.55671 D134 -0.44580 -0.00003 -0.00000 -0.00048 -0.00050 -0.44629 D135 3.07880 0.00001 -0.00005 -0.00030 -0.00033 3.07847 D136 -1.14405 0.00001 -0.00031 -0.00009 -0.00039 -1.14444 D137 0.96634 -0.00000 -0.00020 -0.00018 -0.00036 0.96598 D138 2.73096 0.00001 -0.00015 -0.00016 -0.00028 2.73068 D139 0.61669 0.00001 -0.00034 -0.00009 -0.00040 0.61628 D140 -1.49690 -0.00000 -0.00045 -0.00015 -0.00056 -1.49746 D141 1.37522 -0.00001 -0.00110 0.00014 -0.00100 1.37422 D142 -0.73905 -0.00001 -0.00130 0.00021 -0.00112 -0.74017 D143 -2.85263 -0.00002 -0.00140 0.00015 -0.00129 -2.85392 D144 -1.12915 0.00000 -0.00069 0.00103 0.00034 -1.12881 D145 0.94012 0.00001 -0.00087 0.00120 0.00032 0.94044 D146 3.05205 0.00001 -0.00085 0.00121 0.00036 3.05242 D147 1.13477 -0.00001 -0.00138 0.00098 -0.00040 1.13437 D148 -3.07915 -0.00000 -0.00157 0.00115 -0.00041 -3.07957 D149 -0.96722 0.00000 -0.00154 0.00116 -0.00037 -0.96759 D150 3.00900 -0.00001 -0.00135 0.00083 -0.00052 3.00848 D151 -1.20492 -0.00001 -0.00154 0.00101 -0.00053 -1.20546 D152 0.90701 -0.00000 -0.00151 0.00102 -0.00049 0.90652 D153 -3.12346 0.00000 -0.00183 0.00003 -0.00179 -3.12525 D154 -1.03186 -0.00000 -0.00191 0.00003 -0.00188 -1.03374 D155 1.04344 -0.00001 -0.00196 -0.00009 -0.00205 1.04139 D156 0.85792 -0.00002 -0.00101 -0.00025 -0.00126 0.85666 D157 2.94951 -0.00002 -0.00110 -0.00025 -0.00135 2.94817 D158 -1.25836 -0.00002 -0.00114 -0.00037 -0.00152 -1.25988 D159 -1.04141 0.00002 -0.00085 -0.00000 -0.00086 -1.04226 D160 1.05018 0.00001 -0.00094 -0.00000 -0.00094 1.04924 D161 3.12549 0.00001 -0.00098 -0.00013 -0.00111 3.12438 D162 -1.08997 -0.00002 -0.00067 -0.00031 -0.00098 -1.09095 D163 0.97815 -0.00001 -0.00052 -0.00025 -0.00077 0.97738 D164 3.07492 -0.00001 -0.00044 -0.00018 -0.00062 3.07430 D165 1.15422 0.00001 -0.00093 0.00007 -0.00085 1.15336 D166 -3.06085 0.00001 -0.00078 0.00014 -0.00064 -3.06149 D167 -0.96408 0.00002 -0.00069 0.00021 -0.00049 -0.96457 D168 3.04706 -0.00000 -0.00077 -0.00012 -0.00089 3.04618 D169 -1.16800 0.00000 -0.00063 -0.00005 -0.00068 -1.16868 D170 0.92877 0.00001 -0.00054 0.00002 -0.00052 0.92824 D171 3.09765 0.00000 0.00028 -0.00030 -0.00002 3.09763 D172 -1.07935 -0.00001 0.00024 -0.00054 -0.00030 -1.07965 D173 1.00142 0.00001 0.00046 -0.00033 0.00012 1.00154 D174 0.95649 0.00001 -0.00028 -0.00038 -0.00066 0.95583 D175 3.06268 -0.00001 -0.00032 -0.00062 -0.00094 3.06174 D176 -1.13974 0.00001 -0.00010 -0.00042 -0.00052 -1.14025 D177 -0.91617 -0.00000 -0.00006 -0.00035 -0.00041 -0.91658 D178 1.19002 -0.00002 -0.00010 -0.00059 -0.00069 1.18933 D179 -3.01240 -0.00000 0.00012 -0.00039 -0.00027 -3.01267 D180 -1.01760 -0.00002 -0.00007 -0.00035 -0.00042 -1.01802 D181 1.04154 -0.00003 -0.00005 -0.00042 -0.00048 1.04106 D182 -3.12069 -0.00003 -0.00027 -0.00043 -0.00070 -3.12139 D183 1.19539 0.00004 0.00101 -0.00006 0.00095 1.19634 D184 -3.02866 0.00003 0.00103 -0.00013 0.00089 -3.02777 D185 -0.90771 0.00003 0.00080 -0.00013 0.00067 -0.90704 D186 3.05072 -0.00000 0.00088 -0.00035 0.00053 3.05125 D187 -1.17333 -0.00001 0.00090 -0.00042 0.00048 -1.17285 D188 0.94762 -0.00001 0.00068 -0.00042 0.00025 0.94788 D189 1.11533 0.00003 -0.00001 0.00020 0.00019 1.11552 D190 -3.06942 0.00002 0.00004 0.00009 0.00013 -3.06929 D191 -0.96528 0.00002 -0.00003 0.00009 0.00005 -0.96523 D192 -1.16151 -0.00001 -0.00062 0.00008 -0.00055 -1.16205 D193 0.93692 -0.00002 -0.00057 -0.00004 -0.00061 0.93632 D194 3.04106 -0.00002 -0.00064 -0.00004 -0.00068 3.04038 D195 -3.01479 -0.00000 -0.00056 0.00018 -0.00038 -3.01516 D196 -0.91636 -0.00001 -0.00050 0.00007 -0.00043 -0.91680 D197 1.18778 -0.00001 -0.00058 0.00006 -0.00051 1.18727 D198 -0.01973 0.00001 0.00040 0.00012 0.00051 -0.01922 D199 3.08712 0.00001 0.00017 0.00042 0.00060 3.08772 D200 -3.07745 0.00001 0.00025 0.00026 0.00051 -3.07695 D201 0.02940 0.00001 0.00002 0.00057 0.00059 0.02999 D202 0.05470 0.00000 -0.00012 0.00004 -0.00008 0.05462 D203 -3.05133 -0.00001 -0.00041 -0.00017 -0.00059 -3.05192 D204 3.11275 -0.00000 0.00004 -0.00011 -0.00007 3.11268 D205 0.00672 -0.00001 -0.00025 -0.00032 -0.00058 0.00614 D206 -3.13703 -0.00000 0.00024 -0.00026 -0.00003 -3.13706 D207 -0.00746 -0.00000 0.00022 -0.00031 -0.00009 -0.00755 D208 -0.03037 0.00000 0.00002 0.00004 0.00006 -0.03031 D209 3.09920 0.00000 0.00001 -0.00001 -0.00000 3.09920 D210 -1.16724 0.00001 0.00064 0.00166 0.00230 -1.16494 D211 3.01934 0.00001 0.00061 0.00172 0.00233 3.02167 D212 0.93001 0.00001 0.00067 0.00167 0.00234 0.93235 D213 -2.74156 0.00000 0.00033 0.00138 0.00171 -2.73986 D214 1.44502 0.00000 0.00030 0.00144 0.00174 1.44675 D215 -0.64432 0.00000 0.00036 0.00139 0.00175 -0.64257 D216 0.36313 0.00001 0.00064 0.00160 0.00223 0.36536 D217 -1.73348 0.00001 0.00061 0.00166 0.00226 -1.73122 D218 2.46037 0.00001 0.00067 0.00161 0.00228 2.46265 D219 -0.06512 -0.00000 0.00023 -0.00017 0.00007 -0.06505 D220 3.05096 -0.00000 0.00008 -0.00005 0.00003 3.05100 D221 3.11169 -0.00001 -0.00006 -0.00038 -0.00044 3.11125 D222 -0.05541 -0.00001 -0.00022 -0.00026 -0.00048 -0.05588 D223 0.96666 -0.00000 -0.00040 0.00009 -0.00031 0.96635 D224 3.00124 -0.00000 -0.00046 0.00006 -0.00040 3.00084 D225 -1.12229 0.00000 -0.00045 0.00020 -0.00026 -1.12255 D226 2.55448 -0.00000 -0.00033 -0.00002 -0.00035 2.55413 D227 -1.69413 -0.00000 -0.00039 -0.00005 -0.00044 -1.69457 D228 0.46552 0.00000 -0.00039 0.00009 -0.00030 0.46523 D229 -0.57501 -0.00000 -0.00032 0.00003 -0.00029 -0.57530 D230 1.45957 -0.00000 -0.00038 -0.00000 -0.00038 1.45919 D231 -2.66397 0.00000 -0.00037 0.00014 -0.00024 -2.66420 D232 -3.03519 0.00000 -0.00027 0.00010 -0.00016 -3.03535 D233 -0.05080 -0.00001 -0.00024 -0.00016 -0.00040 -0.05120 D234 0.09490 0.00000 -0.00028 0.00006 -0.00022 0.09468 D235 3.07929 -0.00001 -0.00025 -0.00021 -0.00046 3.07883 D236 -0.99175 -0.00001 -0.00000 0.00005 0.00005 -0.99170 D237 -3.09954 -0.00001 -0.00005 0.00014 0.00010 -3.09945 D238 1.10423 -0.00001 -0.00003 0.00010 0.00007 1.10430 D239 1.01560 -0.00000 -0.00009 0.00005 -0.00004 1.01556 D240 -1.09220 0.00000 -0.00013 0.00014 0.00000 -1.09219 D241 3.11158 -0.00000 -0.00011 0.00009 -0.00002 3.11156 D242 3.10152 0.00001 -0.00002 0.00003 0.00000 3.10152 D243 0.99372 0.00002 -0.00007 0.00012 0.00005 0.99377 D244 -1.08569 0.00001 -0.00005 0.00007 0.00002 -1.08567 D245 -1.23004 -0.00000 -0.00012 0.00015 0.00004 -1.23001 D246 2.98983 -0.00001 -0.00008 0.00010 0.00002 2.98985 D247 0.88672 -0.00000 -0.00012 0.00013 0.00001 0.88673 D248 2.98892 0.00001 -0.00008 0.00024 0.00016 2.98908 D249 0.92560 0.00000 -0.00004 0.00019 0.00015 0.92575 D250 -1.17750 0.00000 -0.00008 0.00022 0.00013 -1.17737 D251 0.90394 0.00000 -0.00008 0.00027 0.00019 0.90414 D252 -1.15937 -0.00000 -0.00004 0.00021 0.00018 -1.15919 D253 3.02071 0.00000 -0.00008 0.00024 0.00016 3.02087 D254 0.08912 0.00001 0.00001 0.00041 0.00042 0.08954 D255 -3.02677 0.00001 0.00016 0.00029 0.00045 -3.02631 D256 3.07223 0.00000 0.00003 0.00014 0.00018 3.07241 D257 -0.04366 0.00000 0.00019 0.00002 0.00021 -0.04345 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.011065 0.001800 NO RMS Displacement 0.002116 0.001200 NO Predicted change in Energy=-1.476959D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C19H41P2Pd2RuS3(1+) Framework group C1[X(C19H41P2Pd2RuS3)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 46 0 -0.450394 1.493296 -0.038257 2 46 0 1.706172 -0.175979 0.137376 3 44 0 -0.857044 -1.274743 0.036030 4 16 0 -1.829640 0.357247 1.416209 5 16 0 0.804082 -1.707233 1.602792 6 16 0 1.429301 1.565583 -1.380956 7 15 0 -1.540603 3.476734 -0.005798 8 15 0 3.977734 -0.389759 0.197096 9 6 0 -0.742728 -3.178635 -1.044997 10 1 0 -0.108775 -4.036685 -0.799088 11 6 0 -2.026286 -3.064317 -0.422616 12 1 0 -2.362530 -3.838385 0.271109 13 6 0 -0.217840 -2.167779 -1.895460 14 6 0 -2.844091 -1.920564 -0.676517 15 6 0 1.152637 -2.281961 -2.517498 16 1 0 1.541912 -1.284445 -2.782928 17 1 0 1.110882 -2.897169 -3.433656 18 1 0 1.867666 -2.757505 -1.821818 19 6 0 -4.214717 -1.726004 -0.048502 20 1 0 -4.331890 -0.633685 0.110670 21 6 0 -2.336309 -0.910047 -1.551699 22 1 0 -2.910836 0.017778 -1.673806 23 6 0 -1.030329 -1.002764 -2.107255 24 1 0 -0.622682 -0.166273 -2.686703 25 6 0 -5.279357 -2.194436 -1.060607 26 1 0 -5.193205 -1.657756 -2.020383 27 1 0 -6.291066 -2.028234 -0.656505 28 1 0 -5.163545 -3.274741 -1.259576 29 6 0 -4.386217 -2.441497 1.295855 30 1 0 -4.431970 -3.536230 1.158077 31 1 0 -5.334067 -2.134858 1.764754 32 1 0 -3.559190 -2.207600 1.987833 33 6 0 4.669155 -1.951758 0.832800 34 1 0 5.771717 -1.943641 0.766464 35 1 0 4.371357 -2.096524 1.883533 36 1 0 4.283385 -2.798991 0.241761 37 6 0 4.704055 -0.294578 -1.473389 38 1 0 4.269007 -1.088034 -2.104447 39 1 0 4.458078 0.673994 -1.937518 40 1 0 5.801049 -0.419175 -1.440614 41 6 0 4.902951 0.863000 1.143397 42 1 0 4.632296 0.801750 2.208894 43 1 0 5.990130 0.697658 1.037496 44 1 0 4.657200 1.874266 0.784198 45 6 0 -0.740826 4.930338 -0.754386 46 1 0 0.171477 5.181252 -0.188955 47 1 0 -0.449986 4.698542 -1.791953 48 1 0 -1.416031 5.804106 -0.750269 49 6 0 1.501113 -3.366727 1.376146 50 1 0 2.325404 -3.508401 2.092019 51 1 0 0.717845 -4.111472 1.592572 52 1 0 1.876198 -3.516795 0.352021 53 6 0 -2.051254 4.051945 1.644976 54 1 0 -2.589577 5.013854 1.578697 55 1 0 -2.719353 3.295948 2.090684 56 1 0 -1.174889 4.172621 2.301201 57 6 0 -0.977491 0.633017 2.997229 58 1 0 -1.149584 -0.231847 3.657109 59 1 0 0.104822 0.767552 2.846916 60 1 0 -1.405804 1.536552 3.459803 61 6 0 -3.130116 3.324379 -0.884878 62 1 0 -2.956906 3.072185 -1.943205 63 1 0 -3.706852 2.504938 -0.419811 64 1 0 -3.715725 4.259027 -0.826425 65 6 0 2.467405 2.982822 -0.913916 66 1 0 3.507978 2.790640 -1.226052 67 1 0 2.433510 3.159426 0.171883 68 1 0 2.111375 3.877717 -1.449107 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1376939 0.1089385 0.0762473 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1278 symmetry adapted cartesian basis functions of A symmetry. There are 1140 symmetry adapted basis functions of A symmetry. 1140 basis functions, 1858 primitive gaussians, 1278 cartesian basis functions 142 alpha electrons 142 beta electrons nuclear repulsion energy 5040.0580990771 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 115440 NPrTT= 339833 LenC2= 94851 LenP2D= 191050. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1140 RedAO= T EigKep= 6.02D-06 NBF= 1140 NBsUse= 1140 1.00D-06 EigRej= -1.00D+00 NBFU= 1140 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "nbo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 -0.000038 0.000472 Ang= -0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RMN15L) = -2974.96248294 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0840 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 115440 NPrTT= 339833 LenC2= 94851 LenP2D= 191050. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 46 -0.000220963 0.000020433 0.000037354 2 46 0.000249769 -0.000045884 0.000084858 3 44 -0.000047822 0.000009772 -0.000030127 4 16 0.000095660 0.000012076 0.000009800 5 16 -0.000073946 0.000006858 -0.000011182 6 16 0.000002997 0.000034556 -0.000098771 7 15 0.000086049 0.000035961 -0.000029707 8 15 -0.000025982 -0.000033019 0.000010130 9 6 0.000068648 0.000028394 -0.000055532 10 1 0.000006719 -0.000007380 0.000013062 11 6 0.000017485 -0.000006238 0.000025176 12 1 0.000013894 -0.000008295 0.000007594 13 6 0.000033659 -0.000050599 -0.000008203 14 6 -0.000059522 -0.000036938 0.000066991 15 6 -0.000006012 0.000016739 -0.000014063 16 1 0.000000542 -0.000006734 0.000002844 17 1 -0.000004594 0.000012443 -0.000007536 18 1 0.000000150 -0.000019327 0.000014131 19 6 -0.000022460 0.000026886 -0.000018621 20 1 0.000004476 -0.000004217 0.000000755 21 6 -0.000029327 -0.000022756 -0.000001497 22 1 0.000001124 0.000003945 0.000007336 23 6 -0.000065636 0.000065819 -0.000036366 24 1 0.000000011 -0.000003175 0.000008583 25 6 0.000013908 -0.000015832 0.000000178 26 1 0.000002359 0.000002901 -0.000000976 27 1 0.000000423 0.000002888 0.000003631 28 1 -0.000003907 0.000000652 -0.000003633 29 6 0.000012258 -0.000015193 -0.000009625 30 1 0.000005106 -0.000006130 -0.000000056 31 1 0.000000953 -0.000000019 0.000001323 32 1 0.000004865 0.000001999 -0.000000121 33 6 0.000013273 -0.000026445 -0.000010430 34 1 -0.000000701 0.000018073 -0.000002194 35 1 -0.000001275 0.000002246 0.000005128 36 1 0.000012127 0.000006256 0.000010854 37 6 0.000015448 -0.000000095 -0.000013367 38 1 -0.000005970 0.000000377 0.000008048 39 1 -0.000017092 0.000025409 -0.000002113 40 1 -0.000007881 0.000000389 0.000005704 41 6 0.000015985 0.000014404 0.000007968 42 1 -0.000005841 -0.000010068 -0.000002580 43 1 -0.000002532 -0.000002515 -0.000002345 44 1 -0.000004217 0.000003602 -0.000001529 45 6 0.000000825 0.000018101 -0.000008694 46 1 -0.000000561 -0.000002361 0.000001126 47 1 -0.000006066 0.000008637 0.000007098 48 1 -0.000014687 -0.000013404 0.000012904 49 6 -0.000006192 -0.000033370 0.000044510 50 1 -0.000004234 0.000015892 -0.000011342 51 1 -0.000000858 0.000013918 -0.000015659 52 1 -0.000002486 -0.000001958 -0.000021150 53 6 -0.000016795 0.000018291 0.000014008 54 1 0.000003103 -0.000007624 -0.000002068 55 1 0.000003450 -0.000004701 -0.000003154 56 1 0.000005985 -0.000006607 0.000001679 57 6 -0.000044131 -0.000003883 0.000008430 58 1 0.000000299 -0.000006771 -0.000001497 59 1 -0.000002102 -0.000006978 0.000013877 60 1 0.000004689 -0.000009863 -0.000003746 61 6 -0.000020438 -0.000004862 -0.000015173 62 1 -0.000000230 -0.000001886 0.000003209 63 1 0.000003407 0.000002256 -0.000001525 64 1 0.000008026 0.000003358 0.000005425 65 6 -0.000002838 0.000008448 -0.000007590 66 1 0.000011016 -0.000013162 0.000002296 67 1 0.000000793 -0.000001090 0.000002912 68 1 0.000007819 -0.000002596 0.000003248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249769 RMS 0.000032558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000094585 RMS 0.000014406 Search for a local minimum. Step number 12 out of a maximum of 408 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 DE= -1.66D-06 DEPred=-1.48D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.43D-02 DXNew= 1.4368D+00 4.2861D-02 Trust test= 1.12D+00 RLast= 1.43D-02 DXMaxT set to 8.54D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00193 0.00229 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00231 0.00234 0.00235 0.00236 Eigenvalues --- 0.00272 0.00339 0.00413 0.00425 0.00472 Eigenvalues --- 0.00511 0.00575 0.01188 0.01249 0.01591 Eigenvalues --- 0.01763 0.01975 0.02085 0.02228 0.02370 Eigenvalues --- 0.02510 0.02617 0.02658 0.02791 0.02837 Eigenvalues --- 0.03105 0.03156 0.03205 0.03220 0.03304 Eigenvalues --- 0.03516 0.03609 0.03706 0.03945 0.03987 Eigenvalues --- 0.04064 0.04148 0.04345 0.04459 0.04691 Eigenvalues --- 0.04973 0.05092 0.05294 0.05353 0.05398 Eigenvalues --- 0.05444 0.05460 0.05475 0.05503 0.05533 Eigenvalues --- 0.05547 0.05582 0.05587 0.05601 0.05650 Eigenvalues --- 0.05680 0.05705 0.05707 0.05722 0.05729 Eigenvalues --- 0.05746 0.05791 0.06320 0.06998 0.07010 Eigenvalues --- 0.07063 0.07097 0.07325 0.07385 0.07403 Eigenvalues --- 0.07492 0.07659 0.08722 0.09066 0.09389 Eigenvalues --- 0.09848 0.10130 0.10730 0.11139 0.11445 Eigenvalues --- 0.11791 0.12382 0.12967 0.13274 0.13370 Eigenvalues --- 0.13584 0.13910 0.13973 0.14355 0.14804 Eigenvalues --- 0.15688 0.15900 0.15948 0.15974 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16006 0.16007 Eigenvalues --- 0.16030 0.16040 0.16068 0.16079 0.16176 Eigenvalues --- 0.16332 0.16420 0.16866 0.17172 0.17257 Eigenvalues --- 0.18596 0.19161 0.19460 0.19625 0.19731 Eigenvalues --- 0.20335 0.20403 0.20429 0.20502 0.20548 Eigenvalues --- 0.20883 0.23992 0.26287 0.27183 0.27852 Eigenvalues --- 0.28227 0.28578 0.30193 0.30986 0.31573 Eigenvalues --- 0.32353 0.32758 0.32817 0.32871 0.32912 Eigenvalues --- 0.32934 0.33006 0.33050 0.33053 0.33056 Eigenvalues --- 0.33064 0.33071 0.33085 0.33099 0.33118 Eigenvalues --- 0.33174 0.33206 0.33211 0.33222 0.33272 Eigenvalues --- 0.33289 0.33312 0.33335 0.33354 0.33364 Eigenvalues --- 0.33378 0.33422 0.33430 0.33450 0.33478 Eigenvalues --- 0.33483 0.33509 0.33538 0.33545 0.33568 Eigenvalues --- 0.33598 0.33646 0.33698 0.34062 0.34226 Eigenvalues --- 0.34338 0.34603 0.34799 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.94265659D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.81170 -0.44950 -0.45565 -0.06848 0.15965 RFO-DIIS coefs: 0.06141 -0.02342 -0.01062 -0.04478 0.01968 Iteration 1 RMS(Cart)= 0.00249823 RMS(Int)= 0.00000241 Iteration 2 RMS(Cart)= 0.00000245 RMS(Int)= 0.00000200 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.16421 0.00009 -0.00017 0.00062 0.00044 5.16465 R2 5.28884 0.00002 -0.00073 0.00030 -0.00043 5.28842 R3 4.35392 0.00001 0.00018 -0.00010 0.00008 4.35400 R4 4.36740 0.00006 -0.00057 0.00053 -0.00005 4.36735 R5 4.27748 0.00001 0.00062 -0.00031 0.00031 4.27779 R6 5.27353 0.00006 0.00094 0.00027 0.00121 5.27474 R7 4.35292 0.00001 -0.00072 0.00028 -0.00044 4.35247 R8 4.39743 0.00006 -0.00055 0.00050 -0.00004 4.39739 R9 4.31307 -0.00001 -0.00048 0.00004 -0.00044 4.31263 R10 4.43753 -0.00001 -0.00101 0.00020 -0.00081 4.43672 R11 4.39179 -0.00004 -0.00059 -0.00004 -0.00063 4.39115 R12 4.14298 0.00001 0.00060 -0.00009 0.00051 4.14349 R13 4.13157 -0.00001 -0.00011 0.00004 -0.00007 4.13151 R14 4.19874 0.00002 0.00008 0.00030 0.00037 4.19912 R15 4.17162 0.00002 0.00008 0.00009 0.00018 4.17179 R16 4.15830 0.00001 0.00069 -0.00025 0.00044 4.15874 R17 4.09581 0.00002 0.00005 0.00017 0.00022 4.09603 R18 3.43381 -0.00001 -0.00015 -0.00006 -0.00020 3.43361 R19 3.42825 -0.00000 -0.00009 0.00005 -0.00004 3.42821 R20 3.43512 0.00000 -0.00019 0.00007 -0.00012 3.43500 R21 3.43961 -0.00000 0.00023 -0.00013 0.00010 3.43971 R22 3.44153 0.00001 0.00019 -0.00008 0.00011 3.44164 R23 3.44456 0.00001 0.00016 -0.00008 0.00008 3.44465 R24 3.44429 0.00001 0.00025 -0.00012 0.00013 3.44442 R25 3.44694 -0.00000 0.00019 -0.00011 0.00008 3.44702 R26 3.44372 0.00001 0.00019 -0.00007 0.00011 3.44383 R27 2.06890 0.00001 0.00002 0.00000 0.00003 2.06892 R28 2.70432 0.00003 0.00006 0.00000 0.00006 2.70438 R29 2.68622 -0.00003 -0.00001 -0.00010 -0.00011 2.68611 R30 2.06447 0.00001 -0.00001 0.00002 0.00000 2.06448 R31 2.70002 0.00002 0.00008 -0.00006 0.00003 2.70005 R32 2.85228 -0.00001 -0.00005 -0.00006 -0.00011 2.85217 R33 2.71375 0.00005 0.00033 -0.00010 0.00023 2.71399 R34 2.87268 -0.00002 0.00010 -0.00009 0.00001 2.87269 R35 2.70233 0.00001 0.00015 -0.00005 0.00009 2.70242 R36 2.08472 -0.00001 0.00000 -0.00002 -0.00002 2.08471 R37 2.08690 -0.00000 0.00002 -0.00002 0.00001 2.08691 R38 2.08845 0.00002 0.00007 -0.00001 0.00005 2.08850 R39 2.09770 -0.00000 -0.00001 -0.00003 -0.00004 2.09766 R40 2.91364 -0.00001 0.00001 -0.00005 -0.00004 2.91360 R41 2.89606 -0.00000 -0.00004 0.00001 -0.00004 2.89602 R42 2.07513 0.00000 -0.00000 -0.00000 -0.00001 2.07512 R43 2.68768 0.00001 0.00013 -0.00007 0.00006 2.68774 R44 2.07152 -0.00001 0.00002 -0.00002 -0.00000 2.07152 R45 2.08438 0.00000 0.00002 -0.00001 0.00001 2.08439 R46 2.08254 0.00000 0.00002 -0.00001 0.00001 2.08255 R47 2.08732 -0.00000 0.00003 -0.00003 0.00000 2.08732 R48 2.08686 0.00000 0.00006 -0.00004 0.00002 2.08688 R49 2.08069 0.00000 0.00001 -0.00001 0.00001 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-0.00168 -0.00029 -0.00197 1.65000 D94 -1.13299 0.00000 -0.00003 -0.00031 -0.00034 -1.13334 D95 0.68936 -0.00002 -0.00062 -0.00026 -0.00088 0.68848 D96 2.46086 0.00000 -0.00006 -0.00005 -0.00011 2.46075 D97 -2.52415 0.00001 -0.00005 -0.00009 -0.00014 -2.52429 D98 3.11421 0.00001 0.00001 -0.00011 -0.00010 3.11411 D99 1.16304 0.00000 -0.00119 0.00013 -0.00106 1.16198 D100 0.21256 -0.00001 -0.00125 -0.00002 -0.00127 0.21129 D101 1.82620 -0.00001 -0.00063 0.00006 -0.00056 1.82564 D102 -0.63210 -0.00001 -0.00093 -0.00001 -0.00094 -0.63304 D103 -2.50207 0.00001 -0.00022 0.00018 -0.00004 -2.50211 D104 3.13569 0.00001 -0.00022 0.00019 -0.00004 3.13565 D105 2.49496 0.00001 -0.00017 0.00016 -0.00001 2.49495 D106 -1.20796 -0.00000 0.00005 -0.00020 -0.00015 -1.20811 D107 -2.28718 -0.00003 -0.00161 -0.00061 -0.00223 -2.28941 D108 -0.36071 -0.00000 0.00002 -0.00028 -0.00026 -0.36098 D109 1.28705 -0.00003 -0.00034 -0.00017 -0.00051 1.28654 D110 2.55915 0.00001 0.00019 -0.00004 0.00015 2.55930 D111 -3.08878 0.00000 0.00008 -0.00005 0.00003 -3.08875 D112 -2.43824 0.00001 0.00013 -0.00008 0.00005 -2.43819 D113 -0.50879 -0.00000 -0.00043 -0.00015 -0.00058 -0.50937 D114 -1.30011 -0.00000 -0.00041 -0.00014 -0.00054 -1.30065 D115 0.39743 -0.00000 -0.00014 -0.00021 -0.00035 0.39708 D116 -3.13512 0.00001 0.00001 0.00002 0.00003 -3.13509 D117 2.48682 0.00001 -0.00003 0.00002 -0.00001 2.48681 D118 -2.48324 0.00000 0.00002 -0.00004 -0.00002 -2.48327 D119 0.38770 -0.00001 -0.00085 -0.00010 -0.00095 0.38675 D120 -0.61697 -0.00001 -0.00067 -0.00014 -0.00081 -0.61778 D121 1.08181 -0.00001 -0.00017 -0.00011 -0.00028 1.08153 D122 -1.17464 0.00000 -0.00062 -0.00016 -0.00078 -1.17542 D123 -2.50588 0.00001 -0.00007 0.00005 -0.00003 -2.50590 D124 3.12921 0.00001 -0.00000 0.00002 0.00002 3.12923 D125 2.47926 0.00000 -0.00001 0.00003 0.00002 2.47927 D126 -2.60283 -0.00001 0.00030 -0.00026 0.00005 -2.60278 D127 -0.49578 -0.00001 0.00038 -0.00030 0.00007 -0.49571 D128 1.60706 -0.00001 0.00050 -0.00029 0.00022 1.60728 D129 -1.25249 0.00001 0.00046 -0.00005 0.00041 -1.25208 D130 0.85455 0.00000 0.00053 -0.00010 0.00043 0.85499 D131 2.95740 0.00001 0.00066 -0.00008 0.00058 2.95798 D132 1.66620 -0.00001 -0.00026 0.00017 -0.00009 1.66611 D133 -2.55671 -0.00000 -0.00026 0.00025 -0.00001 -2.55672 D134 -0.44629 -0.00001 -0.00023 0.00016 -0.00006 -0.44636 D135 3.07847 0.00000 0.00031 0.00007 0.00038 3.07885 D136 -1.14444 0.00001 0.00030 0.00016 0.00046 -1.14397 D137 0.96598 0.00000 0.00034 0.00007 0.00041 0.96639 D138 2.73068 -0.00001 -0.00151 -0.00051 -0.00201 2.72866 D139 0.61628 0.00000 -0.00166 -0.00028 -0.00193 0.61435 D140 -1.49746 -0.00001 -0.00180 -0.00035 -0.00214 -1.49960 D141 1.37422 -0.00001 -0.00243 -0.00030 -0.00274 1.37148 D142 -0.74017 0.00000 -0.00258 -0.00007 -0.00266 -0.74283 D143 -2.85392 -0.00000 -0.00272 -0.00014 -0.00287 -2.85679 D144 -1.12881 -0.00000 0.00131 0.00009 0.00141 -1.12740 D145 0.94044 0.00001 0.00128 0.00020 0.00148 0.94192 D146 3.05242 0.00000 0.00134 0.00008 0.00142 3.05384 D147 1.13437 -0.00001 0.00055 0.00017 0.00071 1.13508 D148 -3.07957 0.00000 0.00052 0.00027 0.00079 -3.07878 D149 -0.96759 -0.00000 0.00057 0.00015 0.00072 -0.96687 D150 3.00848 -0.00000 0.00043 0.00016 0.00059 3.00907 D151 -1.20546 0.00001 0.00040 0.00026 0.00066 -1.20479 D152 0.90652 0.00000 0.00046 0.00014 0.00060 0.90712 D153 -3.12525 0.00001 -0.00168 0.00074 -0.00093 -3.12618 D154 -1.03374 0.00001 -0.00172 0.00080 -0.00092 -1.03467 D155 1.04139 0.00001 -0.00193 0.00078 -0.00115 1.04025 D156 0.85666 -0.00001 -0.00107 0.00048 -0.00059 0.85607 D157 2.94817 -0.00001 -0.00111 0.00053 -0.00058 2.94759 D158 -1.25988 -0.00002 -0.00132 0.00051 -0.00080 -1.26068 D159 -1.04226 0.00000 -0.00070 0.00049 -0.00021 -1.04248 D160 1.04924 0.00001 -0.00074 0.00054 -0.00021 1.04904 D161 3.12438 0.00000 -0.00095 0.00052 -0.00043 3.12395 D162 -1.09095 -0.00001 -0.00082 0.00033 -0.00049 -1.09145 D163 0.97738 -0.00001 -0.00065 0.00035 -0.00031 0.97707 D164 3.07430 -0.00001 -0.00050 0.00027 -0.00024 3.07406 D165 1.15336 0.00001 -0.00073 0.00056 -0.00017 1.15319 D166 -3.06149 0.00002 -0.00055 0.00057 0.00002 -3.06147 D167 -0.96457 0.00002 -0.00041 0.00049 0.00009 -0.96448 D168 3.04618 -0.00000 -0.00077 0.00050 -0.00027 3.04590 D169 -1.16868 -0.00000 -0.00060 0.00051 -0.00009 -1.16877 D170 0.92824 0.00000 -0.00045 0.00043 -0.00002 0.92822 D171 3.09763 0.00000 0.00036 0.00038 0.00074 3.09837 D172 -1.07965 -0.00001 0.00009 0.00031 0.00041 -1.07924 D173 1.00154 0.00000 0.00046 0.00032 0.00078 1.00232 D174 0.95583 0.00001 -0.00025 0.00043 0.00018 0.95601 D175 3.06174 0.00000 -0.00052 0.00036 -0.00016 3.06158 D176 -1.14025 0.00001 -0.00015 0.00037 0.00021 -1.14004 D177 -0.91658 0.00000 -0.00009 0.00042 0.00033 -0.91625 D178 1.18933 -0.00001 -0.00035 0.00035 -0.00000 1.18933 D179 -3.01267 -0.00000 0.00001 0.00036 0.00037 -3.01229 D180 -1.01802 -0.00001 -0.00070 0.00006 -0.00064 -1.01866 D181 1.04106 -0.00002 -0.00078 0.00003 -0.00075 1.04031 D182 -3.12139 -0.00002 -0.00098 0.00012 -0.00085 -3.12225 D183 1.19634 0.00002 0.00060 0.00016 0.00076 1.19709 D184 -3.02777 0.00002 0.00052 0.00012 0.00065 -3.02712 D185 -0.90704 0.00002 0.00033 0.00022 0.00055 -0.90649 D186 3.05125 -0.00000 0.00031 0.00011 0.00042 3.05167 D187 -1.17285 -0.00000 0.00023 0.00008 0.00031 -1.17254 D188 0.94788 -0.00000 0.00004 0.00017 0.00021 0.94808 D189 1.11552 0.00002 -0.00002 0.00070 0.00067 1.11619 D190 -3.06929 0.00002 -0.00010 0.00072 0.00062 -3.06867 D191 -0.96523 0.00002 -0.00014 0.00078 0.00064 -0.96459 D192 -1.16205 -0.00001 -0.00070 0.00060 -0.00010 -1.16215 D193 0.93632 -0.00001 -0.00078 0.00063 -0.00015 0.93617 D194 3.04038 -0.00001 -0.00082 0.00069 -0.00013 3.04025 D195 -3.01516 -0.00001 -0.00063 0.00057 -0.00006 -3.01523 D196 -0.91680 -0.00001 -0.00071 0.00060 -0.00011 -0.91691 D197 1.18727 -0.00001 -0.00075 0.00066 -0.00009 1.18718 D198 -0.01922 -0.00000 0.00045 -0.00016 0.00029 -0.01893 D199 3.08772 -0.00000 0.00060 -0.00021 0.00039 3.08811 D200 -3.07695 0.00000 0.00069 -0.00025 0.00044 -3.07651 D201 0.02999 0.00000 0.00083 -0.00029 0.00054 0.03053 D202 0.05462 0.00000 -0.00011 0.00010 -0.00000 0.05462 D203 -3.05192 0.00001 -0.00055 0.00030 -0.00025 -3.05217 D204 3.11268 -0.00000 -0.00034 0.00019 -0.00015 3.11253 D205 0.00614 -0.00000 -0.00078 0.00038 -0.00040 0.00574 D206 -3.13706 -0.00001 -0.00019 0.00000 -0.00019 -3.13725 D207 -0.00755 -0.00000 -0.00017 -0.00007 -0.00023 -0.00778 D208 -0.03031 -0.00000 -0.00004 -0.00005 -0.00009 -0.03040 D209 3.09920 -0.00000 -0.00002 -0.00012 -0.00013 3.09907 D210 -1.16494 0.00000 0.00218 0.00042 0.00260 -1.16234 D211 3.02167 0.00000 0.00218 0.00043 0.00261 3.02428 D212 0.93235 0.00000 0.00214 0.00055 0.00269 0.93504 D213 -2.73986 0.00001 0.00163 0.00070 0.00233 -2.73753 D214 1.44675 0.00001 0.00162 0.00072 0.00235 1.44910 D215 -0.64257 0.00001 0.00158 0.00084 0.00242 -0.64014 D216 0.36536 0.00001 0.00209 0.00050 0.00258 0.36794 D217 -1.73122 0.00001 0.00208 0.00052 0.00260 -1.72862 D218 2.46265 0.00001 0.00204 0.00063 0.00268 2.46533 D219 -0.06505 -0.00000 0.00008 -0.00011 -0.00003 -0.06509 D220 3.05100 -0.00000 0.00002 -0.00014 -0.00012 3.05088 D221 3.11125 -0.00000 -0.00037 0.00009 -0.00028 3.11097 D222 -0.05588 -0.00000 -0.00043 0.00006 -0.00036 -0.05624 D223 0.96635 -0.00000 -0.00043 0.00004 -0.00039 0.96596 D224 3.00084 -0.00000 -0.00048 0.00009 -0.00039 3.00045 D225 -1.12255 -0.00000 -0.00041 0.00004 -0.00037 -1.12292 D226 2.55413 -0.00000 -0.00054 0.00004 -0.00050 2.55363 D227 -1.69457 -0.00000 -0.00059 0.00009 -0.00049 -1.69506 D228 0.46523 0.00000 -0.00051 0.00004 -0.00047 0.46475 D229 -0.57530 -0.00000 -0.00057 0.00011 -0.00045 -0.57575 D230 1.45919 -0.00000 -0.00062 0.00017 -0.00045 1.45874 D231 -2.66420 -0.00000 -0.00054 0.00011 -0.00043 -2.66463 D232 -3.03535 0.00000 -0.00006 0.00012 0.00006 -3.03529 D233 -0.05120 -0.00000 -0.00051 0.00032 -0.00019 -0.05139 D234 0.09468 0.00001 -0.00003 0.00005 0.00002 0.09470 D235 3.07883 0.00000 -0.00049 0.00026 -0.00023 3.07860 D236 -0.99170 -0.00001 0.00013 -0.00018 -0.00005 -0.99175 D237 -3.09945 -0.00001 0.00020 -0.00017 0.00003 -3.09942 D238 1.10430 -0.00001 0.00017 -0.00018 -0.00002 1.10428 D239 1.01556 -0.00000 0.00009 -0.00014 -0.00005 1.01551 D240 -1.09219 0.00000 0.00016 -0.00013 0.00003 -1.09216 D241 3.11156 -0.00000 0.00013 -0.00014 -0.00002 3.11154 D242 3.10152 0.00001 0.00021 -0.00012 0.00009 3.10160 D243 0.99377 0.00001 0.00028 -0.00012 0.00016 0.99393 D244 -1.08567 0.00001 0.00024 -0.00013 0.00012 -1.08555 D245 -1.23001 0.00000 0.00011 0.00011 0.00022 -1.22978 D246 2.98985 -0.00000 0.00008 0.00008 0.00016 2.99001 D247 0.88673 0.00000 0.00006 0.00011 0.00017 0.88690 D248 2.98908 0.00001 0.00021 0.00009 0.00030 2.98938 D249 0.92575 0.00000 0.00018 0.00006 0.00024 0.92599 D250 -1.17737 0.00000 0.00016 0.00009 0.00025 -1.17712 D251 0.90414 -0.00000 0.00018 0.00004 0.00021 0.90435 D252 -1.15919 -0.00000 0.00014 0.00001 0.00015 -1.15904 D253 3.02087 -0.00000 0.00012 0.00004 0.00016 3.02103 D254 0.08954 0.00000 0.00057 -0.00024 0.00033 0.08987 D255 -3.02631 0.00001 0.00062 -0.00021 0.00041 -3.02590 D256 3.07241 -0.00000 0.00011 -0.00003 0.00007 3.07248 D257 -0.04345 0.00000 0.00016 -0.00001 0.00016 -0.04329 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.013588 0.001800 NO RMS Displacement 0.002498 0.001200 NO Predicted change in Energy=-9.504795D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C19H41P2Pd2RuS3(1+) Framework group C1[X(C19H41P2Pd2RuS3)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 46 0 -0.448611 1.493799 -0.038694 2 46 0 1.706165 -0.178152 0.137058 3 44 0 -0.859219 -1.273435 0.035294 4 16 0 -1.829429 0.359291 1.415549 5 16 0 0.801090 -1.707847 1.601892 6 16 0 1.430854 1.563148 -1.381825 7 15 0 -1.534158 3.479958 -0.005065 8 15 0 3.977112 -0.395388 0.198735 9 6 0 -0.746743 -3.177483 -1.046198 10 1 0 -0.113155 -4.036020 -0.800987 11 6 0 -2.029651 -3.062395 -0.422545 12 1 0 -2.365562 -3.836238 0.271596 13 6 0 -0.221879 -2.166862 -1.896861 14 6 0 -2.847188 -1.918298 -0.675836 15 6 0 1.147942 -2.281766 -2.520070 16 1 0 1.538688 -1.284296 -2.783457 17 1 0 1.104563 -2.894754 -3.437644 18 1 0 1.862550 -2.760189 -1.825888 19 6 0 -4.217205 -1.722964 -0.046718 20 1 0 -4.333463 -0.630633 0.112886 21 6 0 -2.339618 -0.908056 -1.551541 22 1 0 -2.913789 0.020042 -1.673203 23 6 0 -1.034016 -1.001324 -2.107967 24 1 0 -0.626295 -0.164920 -2.687489 25 6 0 -5.282971 -2.190292 -1.058116 26 1 0 -5.197181 -1.653301 -2.017760 27 1 0 -6.294228 -2.023439 -0.653134 28 1 0 -5.168195 -3.270610 -1.257619 29 6 0 -4.387938 -2.438828 1.297516 30 1 0 -4.434270 -3.533509 1.159427 31 1 0 -5.335246 -2.131934 1.767355 32 1 0 -3.560206 -2.205531 1.988876 33 6 0 4.667630 -1.956941 0.836702 34 1 0 5.770260 -1.948718 0.771195 35 1 0 4.369192 -2.100540 1.887432 36 1 0 4.282531 -2.804999 0.246454 37 6 0 4.704692 -0.302094 -1.471355 38 1 0 4.269428 -1.095542 -2.102276 39 1 0 4.459717 0.666427 -1.936206 40 1 0 5.801581 -0.427468 -1.437878 41 6 0 4.902465 0.857771 1.144490 42 1 0 4.631036 0.797738 2.209866 43 1 0 5.989652 0.691703 1.039608 44 1 0 4.657643 1.868866 0.784147 45 6 0 -0.730537 4.932375 -0.751967 46 1 0 0.182879 5.179863 -0.186797 47 1 0 -0.441058 4.701372 -1.790089 48 1 0 -1.403203 5.808099 -0.746082 49 6 0 1.496082 -3.368168 1.375203 50 1 0 2.319960 -3.511126 2.091326 51 1 0 0.711912 -4.112159 1.591079 52 1 0 1.871393 -3.518494 0.351117 53 6 0 -2.043238 4.054547 1.646475 54 1 0 -2.578522 5.018254 1.581717 55 1 0 -2.713799 3.299986 2.090962 56 1 0 -1.166590 4.171319 2.303045 57 6 0 -0.978203 0.633399 2.997231 58 1 0 -1.151746 -0.231481 3.656763 59 1 0 0.104461 0.766780 2.848186 60 1 0 -1.405904 1.537164 3.459938 61 6 0 -3.124091 3.333505 -0.884478 62 1 0 -2.951566 3.082457 -1.943196 63 1 0 -3.703548 2.515195 -0.420840 64 1 0 -3.706779 4.269905 -0.824720 65 6 0 2.471594 2.979381 -0.917849 66 1 0 3.511994 2.784106 -1.228744 67 1 0 2.437564 3.159168 0.167457 68 1 0 2.118150 3.873751 -1.455664 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1376373 0.1089364 0.0762375 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1278 symmetry adapted cartesian basis functions of A symmetry. There are 1140 symmetry adapted basis functions of A symmetry. 1140 basis functions, 1858 primitive gaussians, 1278 cartesian basis functions 142 alpha electrons 142 beta electrons nuclear repulsion energy 5039.7462307937 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 115440 NPrTT= 339833 LenC2= 94841 LenP2D= 191033. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1140 RedAO= T EigKep= 6.02D-06 NBF= 1140 NBsUse= 1140 1.00D-06 EigRej= -1.00D+00 NBFU= 1140 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "nbo.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000031 -0.000020 0.000686 Ang= -0.08 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RMN15L) = -2974.96248391 A.U. after 11 cycles NFock= 11 Conv=0.15D-08 -V/T= 2.0840 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 115440 NPrTT= 339833 LenC2= 94841 LenP2D= 191033. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 46 -0.000208287 0.000042252 0.000038876 2 46 0.000149161 -0.000071471 0.000076554 3 44 -0.000035554 -0.000060497 -0.000075715 4 16 0.000022391 0.000067770 -0.000004985 5 16 -0.000038021 -0.000036514 0.000046240 6 16 0.000028621 0.000025821 -0.000122058 7 15 0.000068755 0.000048970 -0.000014915 8 15 0.000028785 0.000004449 -0.000001646 9 6 0.000060431 0.000025692 -0.000035467 10 1 0.000002393 0.000006518 0.000016714 11 6 0.000020733 0.000006305 0.000006407 12 1 0.000009562 -0.000009042 0.000000477 13 6 -0.000045209 0.000020392 -0.000024986 14 6 -0.000036464 -0.000015578 0.000043830 15 6 0.000020926 0.000002360 0.000008025 16 1 0.000001681 -0.000009453 -0.000001564 17 1 -0.000002909 0.000007288 -0.000003716 18 1 -0.000008496 -0.000005977 0.000002315 19 6 0.000003707 0.000011711 -0.000017910 20 1 0.000001648 -0.000007071 0.000003747 21 6 0.000028490 -0.000035689 0.000028288 22 1 -0.000000621 0.000009099 0.000011229 23 6 -0.000041394 0.000034489 -0.000003691 24 1 -0.000001342 -0.000004548 0.000000805 25 6 0.000002176 -0.000015058 -0.000007360 26 1 0.000000366 0.000000062 0.000002138 27 1 0.000002166 0.000001920 0.000000643 28 1 0.000000651 0.000002540 0.000001101 29 6 0.000001707 -0.000017763 0.000005410 30 1 0.000002067 0.000002308 -0.000000159 31 1 0.000003011 0.000000054 -0.000001089 32 1 0.000002308 0.000002762 -0.000001534 33 6 0.000012810 -0.000022079 -0.000003521 34 1 -0.000009561 0.000012070 -0.000000874 35 1 -0.000009842 0.000011267 -0.000001578 36 1 -0.000002150 0.000010690 0.000000081 37 6 0.000006839 0.000013816 -0.000020200 38 1 -0.000009079 -0.000002185 0.000013656 39 1 -0.000009078 0.000002931 0.000004666 40 1 -0.000011159 -0.000000925 0.000012323 41 6 0.000029115 0.000015634 0.000004302 42 1 -0.000010603 -0.000011096 -0.000006424 43 1 -0.000012467 -0.000008599 -0.000006620 44 1 -0.000012686 -0.000003827 -0.000002561 45 6 0.000015225 0.000017128 0.000007312 46 1 -0.000005384 -0.000010105 -0.000001630 47 1 -0.000006676 0.000001242 0.000007486 48 1 -0.000018239 -0.000021431 0.000011634 49 6 0.000028706 -0.000075094 0.000005327 50 1 -0.000010695 0.000029578 -0.000013427 51 1 -0.000005629 0.000034717 -0.000011336 52 1 -0.000005292 0.000018118 0.000005122 53 6 -0.000019353 0.000002973 0.000018432 54 1 0.000008119 -0.000007536 -0.000015338 55 1 0.000009053 -0.000001379 -0.000008436 56 1 0.000004844 -0.000004533 -0.000005968 57 6 0.000012660 -0.000002219 0.000063313 58 1 -0.000010466 -0.000005876 -0.000026048 59 1 -0.000020456 -0.000004053 -0.000011703 60 1 0.000004586 -0.000011365 -0.000014956 61 6 -0.000014513 -0.000008092 -0.000024793 62 1 0.000004128 -0.000002062 0.000010868 63 1 0.000014272 0.000000472 0.000006496 64 1 0.000011199 0.000000385 0.000010818 65 6 0.000027535 0.000057436 0.000011143 66 1 -0.000010725 -0.000020026 0.000006241 67 1 -0.000010971 -0.000020338 -0.000004297 68 1 -0.000007506 -0.000019739 0.000004486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208287 RMS 0.000029412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075116 RMS 0.000012919 Search for a local minimum. Step number 13 out of a maximum of 408 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 DE= -9.77D-07 DEPred=-9.50D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.63D-02 DXMaxT set to 8.54D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00183 0.00228 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00233 0.00235 0.00245 Eigenvalues --- 0.00266 0.00310 0.00421 0.00427 0.00462 Eigenvalues --- 0.00500 0.00569 0.01126 0.01225 0.01508 Eigenvalues --- 0.01738 0.01974 0.02042 0.02210 0.02363 Eigenvalues --- 0.02503 0.02610 0.02639 0.02812 0.02865 Eigenvalues --- 0.03108 0.03154 0.03193 0.03228 0.03332 Eigenvalues --- 0.03518 0.03580 0.03709 0.03909 0.03992 Eigenvalues --- 0.04047 0.04149 0.04331 0.04455 0.04618 Eigenvalues --- 0.04960 0.05091 0.05219 0.05353 0.05398 Eigenvalues --- 0.05443 0.05455 0.05470 0.05497 0.05529 Eigenvalues --- 0.05548 0.05581 0.05585 0.05592 0.05648 Eigenvalues --- 0.05680 0.05694 0.05713 0.05724 0.05731 Eigenvalues --- 0.05747 0.05787 0.06132 0.06999 0.07007 Eigenvalues --- 0.07067 0.07095 0.07335 0.07379 0.07400 Eigenvalues --- 0.07532 0.07670 0.08625 0.09033 0.09432 Eigenvalues --- 0.09842 0.10202 0.10643 0.11120 0.11329 Eigenvalues --- 0.11967 0.12374 0.12976 0.13276 0.13291 Eigenvalues --- 0.13576 0.13919 0.14012 0.14372 0.14648 Eigenvalues --- 0.15744 0.15897 0.15946 0.15971 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16006 0.16012 Eigenvalues --- 0.16032 0.16057 0.16075 0.16084 0.16181 Eigenvalues --- 0.16274 0.16446 0.16782 0.16989 0.17255 Eigenvalues --- 0.18938 0.19137 0.19468 0.19677 0.19882 Eigenvalues --- 0.20345 0.20402 0.20430 0.20504 0.20542 Eigenvalues --- 0.20871 0.25171 0.26547 0.27185 0.28193 Eigenvalues --- 0.28308 0.28749 0.30240 0.30999 0.31545 Eigenvalues --- 0.32354 0.32765 0.32831 0.32876 0.32913 Eigenvalues --- 0.32934 0.33005 0.33049 0.33053 0.33056 Eigenvalues --- 0.33065 0.33072 0.33087 0.33099 0.33118 Eigenvalues --- 0.33174 0.33206 0.33213 0.33229 0.33275 Eigenvalues --- 0.33290 0.33310 0.33339 0.33353 0.33368 Eigenvalues --- 0.33382 0.33423 0.33449 0.33474 0.33483 Eigenvalues --- 0.33487 0.33524 0.33539 0.33544 0.33566 Eigenvalues --- 0.33635 0.33645 0.33743 0.34066 0.34283 Eigenvalues --- 0.34435 0.34708 0.35518 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.33332987D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.68650 -0.32473 -0.50274 0.13467 0.01538 RFO-DIIS coefs: 0.00179 -0.00667 -0.00305 -0.00459 0.00345 Iteration 1 RMS(Cart)= 0.00244739 RMS(Int)= 0.00000145 Iteration 2 RMS(Cart)= 0.00000230 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.16465 0.00008 0.00022 0.00044 0.00065 5.16530 R2 5.28842 0.00004 -0.00052 0.00032 -0.00020 5.28822 R3 4.35400 -0.00000 0.00013 -0.00017 -0.00004 4.35396 R4 4.36735 0.00005 -0.00009 0.00037 0.00028 4.36763 R5 4.27779 -0.00002 0.00030 -0.00020 0.00010 4.27789 R6 5.27474 0.00002 0.00105 -0.00004 0.00101 5.27575 R7 4.35247 0.00002 -0.00039 0.00009 -0.00031 4.35217 R8 4.39739 0.00006 -0.00010 0.00038 0.00029 4.39768 R9 4.31263 -0.00001 -0.00038 -0.00003 -0.00042 4.31221 R10 4.43672 0.00004 -0.00074 0.00032 -0.00041 4.43630 R11 4.39115 0.00001 -0.00060 0.00026 -0.00034 4.39081 R12 4.14349 -0.00001 0.00048 -0.00014 0.00034 4.14383 R13 4.13151 -0.00002 -0.00003 -0.00003 -0.00006 4.13144 R14 4.19912 -0.00000 0.00036 -0.00003 0.00033 4.19945 R15 4.17179 -0.00000 0.00017 -0.00003 0.00014 4.17194 R16 4.15874 -0.00002 0.00041 -0.00024 0.00017 4.15891 R17 4.09603 -0.00000 0.00021 -0.00001 0.00020 4.09623 R18 3.43361 -0.00000 -0.00016 0.00005 -0.00011 3.43350 R19 3.42821 -0.00000 -0.00005 0.00007 0.00002 3.42822 R20 3.43500 0.00000 -0.00012 0.00007 -0.00005 3.43495 R21 3.43971 -0.00002 0.00008 -0.00003 0.00004 3.43975 R22 3.44164 -0.00002 0.00008 -0.00003 0.00005 3.44169 R23 3.44465 -0.00001 0.00007 -0.00003 0.00004 3.44468 R24 3.44442 -0.00001 0.00010 -0.00001 0.00010 3.44452 R25 3.44702 -0.00002 0.00007 -0.00003 0.00004 3.44706 R26 3.44383 -0.00002 0.00010 -0.00003 0.00007 3.44391 R27 2.06892 0.00000 0.00003 -0.00003 0.00000 2.06893 R28 2.70438 0.00001 0.00004 0.00001 0.00005 2.70444 R29 2.68611 -0.00002 -0.00010 -0.00000 -0.00010 2.68601 R30 2.06448 0.00000 0.00000 0.00001 0.00001 2.06449 R31 2.70005 0.00001 0.00002 -0.00004 -0.00002 2.70003 R32 2.85217 0.00001 -0.00010 0.00004 -0.00007 2.85211 R33 2.71399 0.00001 0.00021 -0.00006 0.00015 2.71413 R34 2.87269 -0.00002 0.00001 -0.00004 -0.00003 2.87265 R35 2.70242 0.00000 0.00008 -0.00000 0.00008 2.70250 R36 2.08471 -0.00001 -0.00002 -0.00001 -0.00003 2.08468 R37 2.08691 -0.00000 0.00001 0.00000 0.00001 2.08692 R38 2.08850 -0.00000 0.00005 -0.00003 0.00002 2.08853 R39 2.09766 -0.00001 -0.00004 -0.00000 -0.00004 2.09762 R40 2.91360 0.00000 -0.00004 0.00003 -0.00001 2.91359 R41 2.89602 0.00001 -0.00005 0.00004 -0.00001 2.89601 R42 2.07512 0.00001 -0.00001 0.00001 0.00001 2.07513 R43 2.68774 -0.00001 0.00004 -0.00002 0.00003 2.68776 R44 2.07152 -0.00000 -0.00000 0.00000 -0.00000 2.07152 R45 2.08439 -0.00000 0.00001 -0.00001 0.00001 2.08440 R46 2.08255 -0.00000 0.00001 -0.00000 0.00000 2.08256 R47 2.08732 -0.00000 0.00000 -0.00000 0.00000 2.08732 R48 2.08688 -0.00000 0.00002 -0.00001 0.00001 2.08689 R49 2.08069 -0.00000 0.00001 -0.00000 0.00000 2.08070 R50 2.08517 0.00000 0.00003 -0.00000 0.00002 2.08519 R51 2.08740 -0.00001 0.00003 -0.00002 0.00001 2.08741 R52 2.08189 0.00000 0.00003 0.00000 0.00003 2.08192 R53 2.08376 -0.00001 -0.00004 -0.00001 -0.00005 2.08371 R54 2.08477 -0.00000 -0.00000 0.00000 0.00000 2.08477 R55 2.08224 0.00000 0.00007 -0.00003 0.00004 2.08228 R56 2.08727 -0.00001 0.00001 -0.00001 -0.00000 2.08727 R57 2.08068 -0.00000 0.00001 -0.00000 0.00001 2.08069 R58 2.08774 -0.00001 0.00003 -0.00002 0.00001 2.08775 R59 2.08050 0.00000 0.00001 -0.00001 0.00001 2.08051 R60 2.08299 -0.00001 0.00003 -0.00003 0.00000 2.08299 R61 2.08287 -0.00001 -0.00000 -0.00001 -0.00001 2.08286 R62 2.08676 -0.00001 0.00001 -0.00001 0.00001 2.08677 R63 2.08046 -0.00002 0.00004 -0.00003 0.00001 2.08047 R64 2.08303 -0.00002 0.00004 -0.00003 0.00001 2.08304 R65 2.08059 -0.00001 0.00013 -0.00005 0.00009 2.08068 R66 2.08680 -0.00001 -0.00000 -0.00001 -0.00001 2.08679 R67 2.08435 -0.00001 0.00003 -0.00002 0.00001 2.08435 R68 2.08147 -0.00000 0.00002 -0.00001 0.00001 2.08149 R69 2.08137 -0.00001 0.00005 -0.00003 0.00002 2.08140 R70 2.08056 -0.00002 0.00005 -0.00004 0.00002 2.08057 R71 2.08197 -0.00002 0.00001 -0.00002 -0.00001 2.08196 R72 2.08185 -0.00001 0.00001 -0.00002 -0.00001 2.08184 R73 2.08758 -0.00001 -0.00003 -0.00000 -0.00003 2.08755 R74 2.08722 -0.00001 0.00002 -0.00001 0.00001 2.08723 R75 2.08489 -0.00001 0.00005 -0.00002 0.00003 2.08492 R76 2.07988 -0.00001 0.00006 -0.00002 0.00004 2.07991 R77 2.08219 -0.00002 0.00004 -0.00004 -0.00000 2.08218 A1 1.70186 -0.00001 0.00005 -0.00003 0.00002 1.70188 A2 2.72354 -0.00006 -0.00114 -0.00020 -0.00135 2.72220 A3 1.73590 -0.00002 -0.00015 -0.00012 -0.00028 1.73563 A4 2.49283 0.00007 0.00078 0.00029 0.00107 2.49390 A5 2.62390 -0.00001 -0.00015 -0.00005 -0.00020 2.62370 A6 1.70647 0.00005 0.00050 0.00014 0.00064 1.70711 A7 1.95227 -0.00004 -0.00035 -0.00009 -0.00044 1.95182 A8 1.70861 -0.00000 -0.00046 0.00007 -0.00039 1.70822 A9 2.57648 -0.00002 0.00039 -0.00009 0.00030 2.57677 A10 1.73260 -0.00002 -0.00056 -0.00003 -0.00059 1.73200 A11 2.64287 0.00002 -0.00005 0.00005 -0.00000 2.64287 A12 2.61719 -0.00001 -0.00070 0.00005 -0.00065 2.61654 A13 1.88664 0.00002 -0.00025 0.00008 -0.00018 1.88647 A14 1.77890 -0.00001 0.00096 -0.00012 0.00084 1.77974 A15 1.66880 0.00001 -0.00021 0.00006 -0.00016 1.66864 A16 2.56460 -0.00001 -0.00018 -0.00015 -0.00033 2.56428 A17 2.65115 0.00001 0.00085 0.00001 0.00086 2.65201 A18 1.90975 -0.00001 -0.00012 -0.00016 -0.00028 1.90947 A19 1.99594 0.00000 0.00089 0.00004 0.00092 1.99686 A20 1.48616 0.00000 0.00079 -0.00006 0.00073 1.48689 A21 1.43190 -0.00001 0.00029 -0.00013 0.00016 1.43206 A22 1.65638 -0.00000 0.00003 -0.00001 0.00002 1.65640 A23 1.88766 -0.00001 -0.00031 -0.00012 -0.00043 1.88723 A24 2.53350 -0.00001 -0.00057 -0.00012 -0.00069 2.53281 A25 1.49659 0.00000 0.00027 -0.00004 0.00023 1.49682 A26 2.83709 0.00002 0.00094 0.00008 0.00102 2.83810 A27 2.18878 0.00002 0.00108 0.00009 0.00117 2.18995 A28 1.63174 0.00001 0.00088 0.00004 0.00092 1.63266 A29 1.59973 -0.00000 -0.00020 0.00006 -0.00014 1.59959 A30 2.72646 0.00002 0.00024 0.00018 0.00042 2.72687 A31 2.06113 0.00001 0.00025 0.00015 0.00040 2.06154 A32 2.71244 -0.00002 -0.00017 -0.00028 -0.00044 2.71200 A33 1.59119 -0.00000 0.00016 0.00002 0.00018 1.59137 A34 1.60126 -0.00001 0.00003 -0.00017 -0.00015 1.60111 A35 2.04956 -0.00002 -0.00015 -0.00025 -0.00040 2.04915 A36 1.70473 -0.00000 -0.00003 0.00002 -0.00000 1.70473 A37 1.95058 -0.00001 -0.00062 -0.00005 -0.00067 1.94992 A38 1.88191 0.00001 0.00045 0.00012 0.00057 1.88248 A39 2.50813 -0.00002 -0.00084 -0.00011 -0.00095 2.50718 A40 2.41543 0.00002 0.00077 0.00013 0.00090 2.41633 A41 1.19571 0.00001 -0.00008 0.00002 -0.00006 1.19566 A42 1.39289 0.00000 -0.00016 0.00004 -0.00012 1.39277 A43 1.18687 0.00000 -0.00011 0.00002 -0.00009 1.18678 A44 1.20517 0.00000 -0.00005 0.00001 -0.00004 1.20513 A45 1.18611 0.00000 -0.00005 0.00002 -0.00003 1.18608 A46 1.42274 0.00000 -0.00004 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-0.00032 -0.00005 -0.00037 3.07369 D165 1.15319 0.00001 -0.00032 0.00019 -0.00013 1.15306 D166 -3.06147 0.00001 -0.00015 0.00015 -0.00001 -3.06148 D167 -0.96448 0.00001 -0.00007 0.00008 0.00001 -0.96447 D168 3.04590 -0.00000 -0.00040 0.00012 -0.00028 3.04562 D169 -1.16877 -0.00000 -0.00023 0.00007 -0.00016 -1.16893 D170 0.92822 -0.00001 -0.00014 0.00000 -0.00014 0.92808 D171 3.09837 0.00000 0.00057 0.00042 0.00099 3.09936 D172 -1.07924 -0.00000 0.00027 0.00045 0.00072 -1.07852 D173 1.00232 -0.00000 0.00062 0.00035 0.00097 1.00329 D174 0.95601 0.00001 0.00002 0.00060 0.00062 0.95663 D175 3.06158 0.00001 -0.00028 0.00062 0.00034 3.06193 D176 -1.14004 0.00000 0.00007 0.00052 0.00060 -1.13944 D177 -0.91625 0.00000 0.00018 0.00047 0.00065 -0.91560 D178 1.18933 -0.00000 -0.00012 0.00049 0.00038 1.18970 D179 -3.01229 -0.00000 0.00023 0.00040 0.00063 -3.01166 D180 -1.01866 -0.00000 -0.00065 0.00015 -0.00050 -1.01916 D181 1.04031 -0.00000 -0.00074 0.00014 -0.00061 1.03970 D182 -3.12225 0.00000 -0.00086 0.00022 -0.00064 -3.12289 D183 1.19709 -0.00000 0.00067 -0.00017 0.00050 1.19760 D184 -3.02712 -0.00000 0.00058 -0.00018 0.00040 -3.02672 D185 -0.90649 0.00000 0.00046 -0.00010 0.00037 -0.90613 D186 3.05167 -0.00000 0.00035 -0.00007 0.00028 3.05195 D187 -1.17254 -0.00000 0.00026 -0.00008 0.00018 -1.17236 D188 0.94808 0.00000 0.00014 0.00000 0.00015 0.94823 D189 1.11619 0.00000 0.00064 0.00013 0.00078 1.11697 D190 -3.06867 0.00000 0.00061 0.00011 0.00072 -3.06795 D191 -0.96459 0.00001 0.00061 0.00019 0.00080 -0.96378 D192 -1.16215 0.00000 -0.00007 0.00034 0.00026 -1.16189 D193 0.93617 0.00000 -0.00011 0.00031 0.00020 0.93637 D194 3.04025 0.00001 -0.00011 0.00039 0.00029 3.04054 D195 -3.01523 -0.00001 -0.00005 0.00024 0.00020 -3.01503 D196 -0.91691 -0.00001 -0.00008 0.00022 0.00014 -0.91677 D197 1.18718 -0.00000 -0.00008 0.00030 0.00022 1.18740 D198 -0.01893 -0.00001 0.00028 -0.00014 0.00014 -0.01879 D199 3.08811 -0.00001 0.00036 -0.00016 0.00020 3.08831 D200 -3.07651 -0.00000 0.00038 -0.00010 0.00029 -3.07622 D201 0.03053 -0.00000 0.00047 -0.00012 0.00035 0.03088 D202 0.05462 0.00000 -0.00001 0.00002 0.00001 0.05463 D203 -3.05217 0.00001 -0.00023 0.00017 -0.00006 -3.05223 D204 3.11253 -0.00000 -0.00011 -0.00003 -0.00014 3.11239 D205 0.00574 0.00001 -0.00034 0.00012 -0.00022 0.00553 D206 -3.13725 -0.00000 -0.00014 -0.00003 -0.00018 -3.13742 D207 -0.00778 -0.00000 -0.00021 -0.00002 -0.00023 -0.00801 D208 -0.03040 -0.00000 -0.00006 -0.00006 -0.00012 -0.03052 D209 3.09907 -0.00000 -0.00012 -0.00005 -0.00017 3.09889 D210 -1.16234 -0.00001 0.00230 -0.00004 0.00226 -1.16008 D211 3.02428 -0.00001 0.00231 -0.00004 0.00228 3.02656 D212 0.93504 -0.00000 0.00238 0.00001 0.00238 0.93743 D213 -2.73753 0.00001 0.00205 0.00016 0.00221 -2.73531 D214 1.44910 0.00001 0.00207 0.00016 0.00223 1.45132 D215 -0.64014 0.00001 0.00213 0.00020 0.00234 -0.63781 D216 0.36794 0.00000 0.00229 0.00001 0.00229 0.37024 D217 -1.72862 0.00000 0.00230 0.00001 0.00231 -1.72631 D218 2.46533 0.00001 0.00236 0.00005 0.00242 2.46774 D219 -0.06509 -0.00000 -0.00004 0.00003 -0.00001 -0.06510 D220 3.05088 -0.00000 -0.00011 -0.00002 -0.00013 3.05075 D221 3.11097 0.00000 -0.00026 0.00017 -0.00009 3.11088 D222 -0.05624 0.00000 -0.00034 0.00013 -0.00021 -0.05645 D223 0.96596 -0.00000 -0.00026 0.00021 -0.00004 0.96592 D224 3.00045 0.00000 -0.00026 0.00028 0.00002 3.00047 D225 -1.12292 -0.00000 -0.00023 0.00021 -0.00002 -1.12293 D226 2.55363 0.00000 -0.00035 0.00022 -0.00013 2.55351 D227 -1.69506 0.00000 -0.00035 0.00029 -0.00006 -1.69513 D228 0.46475 0.00000 -0.00032 0.00022 -0.00010 0.46465 D229 -0.57575 -0.00000 -0.00028 0.00021 -0.00007 -0.57582 D230 1.45874 0.00000 -0.00029 0.00028 -0.00001 1.45873 D231 -2.66463 0.00000 -0.00026 0.00021 -0.00004 -2.66468 D232 -3.03529 0.00001 0.00005 0.00011 0.00015 -3.03513 D233 -0.05139 0.00000 -0.00016 0.00016 0.00000 -0.05139 D234 0.09470 0.00001 -0.00001 0.00011 0.00010 0.09480 D235 3.07860 0.00001 -0.00022 0.00017 -0.00005 3.07855 D236 -0.99175 -0.00000 -0.00005 0.00013 0.00008 -0.99167 D237 -3.09942 -0.00000 0.00002 0.00012 0.00014 -3.09927 D238 1.10428 -0.00000 -0.00002 0.00013 0.00011 1.10439 D239 1.01551 0.00000 -0.00005 0.00018 0.00012 1.01563 D240 -1.09216 0.00000 0.00002 0.00017 0.00019 -1.09198 D241 3.11154 0.00000 -0.00002 0.00017 0.00015 3.11169 D242 3.10160 0.00000 0.00006 0.00020 0.00025 3.10186 D243 0.99393 0.00001 0.00013 0.00019 0.00032 0.99425 D244 -1.08555 0.00000 0.00009 0.00019 0.00028 -1.08527 D245 -1.22978 0.00000 0.00019 0.00002 0.00021 -1.22957 D246 2.99001 0.00000 0.00014 0.00001 0.00015 2.99016 D247 0.88690 0.00000 0.00015 0.00003 0.00018 0.88708 D248 2.98938 0.00000 0.00026 0.00000 0.00026 2.98964 D249 0.92599 0.00000 0.00021 -0.00001 0.00020 0.92619 D250 -1.17712 0.00000 0.00022 0.00001 0.00023 -1.17689 D251 0.90435 -0.00000 0.00019 -0.00006 0.00014 0.90449 D252 -1.15904 -0.00000 0.00014 -0.00007 0.00008 -1.15896 D253 3.02103 -0.00000 0.00015 -0.00005 0.00010 3.02114 D254 0.08987 -0.00000 0.00029 -0.00017 0.00012 0.08999 D255 -3.02590 -0.00000 0.00036 -0.00012 0.00024 -3.02566 D256 3.07248 -0.00000 0.00008 -0.00011 -0.00003 3.07245 D257 -0.04329 -0.00000 0.00015 -0.00006 0.00009 -0.04321 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.011976 0.001800 NO RMS Displacement 0.002447 0.001200 NO Predicted change in Energy=-6.586563D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C19H41P2Pd2RuS3(1+) Framework group C1[X(C19H41P2Pd2RuS3)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 46 0 -0.446920 1.494413 -0.039097 2 46 0 1.706060 -0.180390 0.136878 3 44 0 -0.861386 -1.272146 0.034606 4 16 0 -1.829337 0.361578 1.414894 5 16 0 0.798120 -1.708623 1.601211 6 16 0 1.432419 1.560671 -1.382812 7 15 0 -1.527525 3.483306 -0.004381 8 15 0 3.976418 -0.400948 0.200195 9 6 0 -0.750620 -3.176149 -1.047504 10 1 0 -0.117333 -4.035096 -0.802943 11 6 0 -2.032943 -3.060467 -0.422694 12 1 0 -2.368534 -3.834225 0.271707 13 6 0 -0.225844 -2.165670 -1.898298 14 6 0 -2.850217 -1.916028 -0.675237 15 6 0 1.143423 -2.281254 -2.522515 16 1 0 1.535631 -1.283860 -2.783952 17 1 0 1.098566 -2.892136 -3.441429 18 1 0 1.857528 -2.762428 -1.829700 19 6 0 -4.219661 -1.720162 -0.045083 20 1 0 -4.335288 -0.627829 0.114824 21 6 0 -2.342790 -0.905895 -1.551215 22 1 0 -2.916594 0.022519 -1.672242 23 6 0 -1.037612 -0.999632 -2.108593 24 1 0 -0.629844 -0.163254 -2.688118 25 6 0 -5.286389 -2.186862 -1.055749 26 1 0 -5.200988 -1.649816 -2.015401 27 1 0 -6.297259 -2.019454 -0.650025 28 1 0 -5.172394 -3.267224 -1.255459 29 6 0 -4.389498 -2.436262 1.299132 30 1 0 -4.436165 -3.530916 1.160888 31 1 0 -5.336342 -2.129242 1.769823 32 1 0 -3.561131 -2.203266 1.989853 33 6 0 4.665633 -1.962324 0.840148 34 1 0 5.768335 -1.954245 0.775754 35 1 0 4.366184 -2.104901 1.890746 36 1 0 4.281082 -2.810912 0.250350 37 6 0 4.704967 -0.309524 -1.469599 38 1 0 4.269257 -1.102952 -2.100241 39 1 0 4.461018 0.658952 -1.935129 40 1 0 5.801728 -0.435833 -1.435540 41 6 0 4.902227 0.852298 1.145464 42 1 0 4.630279 0.793117 2.210760 43 1 0 5.989359 0.685446 1.041202 44 1 0 4.658206 1.863319 0.784359 45 6 0 -0.719823 4.934686 -0.748948 46 1 0 0.194251 5.178884 -0.183410 47 1 0 -0.430998 4.704623 -1.787456 48 1 0 -1.390222 5.812140 -0.741633 49 6 0 1.491438 -3.369614 1.374240 50 1 0 2.314967 -3.513625 2.090563 51 1 0 0.706463 -4.112935 1.589521 52 1 0 1.866950 -3.519873 0.350170 53 6 0 -2.035936 4.057075 1.647682 54 1 0 -2.568134 5.022562 1.584099 55 1 0 -2.709164 3.303919 2.090528 56 1 0 -1.159349 4.169969 2.305023 57 6 0 -0.978871 0.633703 2.997261 58 1 0 -1.153823 -0.231439 3.656099 59 1 0 0.104074 0.766002 2.849235 60 1 0 -1.405934 1.537569 3.460343 61 6 0 -3.117392 3.342614 -0.884896 62 1 0 -2.944998 3.092821 -1.943928 63 1 0 -3.699521 2.525261 -0.422957 64 1 0 -3.697360 4.280629 -0.823944 65 6 0 2.475569 2.975824 -0.921075 66 1 0 3.515804 2.777754 -1.230805 67 1 0 2.441233 3.158002 0.163843 68 1 0 2.124435 3.869835 -1.460991 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1375766 0.1089397 0.0762288 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1278 symmetry adapted cartesian basis functions of A symmetry. There are 1140 symmetry adapted basis functions of A symmetry. 1140 basis functions, 1858 primitive gaussians, 1278 cartesian basis functions 142 alpha electrons 142 beta electrons nuclear repulsion energy 5039.4671538895 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 115440 NPrTT= 339833 LenC2= 94834 LenP2D= 191009. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1140 RedAO= T EigKep= 6.03D-06 NBF= 1140 NBsUse= 1140 1.00D-06 EigRej= -1.00D+00 NBFU= 1140 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "nbo.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000041 -0.000011 0.000682 Ang= -0.08 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RMN15L) = -2974.96248434 A.U. after 10 cycles NFock= 10 Conv=0.90D-08 -V/T= 2.0841 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 115440 NPrTT= 339833 LenC2= 94834 LenP2D= 191009. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 46 -0.000154903 0.000036205 0.000021643 2 46 0.000040477 -0.000078528 0.000053770 3 44 -0.000019667 -0.000091650 -0.000095988 4 16 -0.000028418 0.000089388 -0.000020719 5 16 -0.000007716 -0.000058810 0.000075723 6 16 0.000037125 0.000009615 -0.000102914 7 15 0.000051435 0.000049884 -0.000003527 8 15 0.000055994 0.000034453 -0.000007955 9 6 0.000047070 0.000020406 -0.000012177 10 1 0.000003291 0.000011966 0.000014555 11 6 0.000026405 0.000005336 -0.000005306 12 1 0.000005339 -0.000006384 -0.000006404 13 6 -0.000081223 0.000068881 -0.000030083 14 6 -0.000010149 -0.000000760 0.000024543 15 6 0.000030126 -0.000008677 0.000015778 16 1 0.000000632 -0.000010167 -0.000004459 17 1 -0.000001298 0.000002073 0.000000325 18 1 -0.000010153 0.000003525 -0.000003461 19 6 0.000018988 -0.000005601 -0.000013530 20 1 -0.000002143 -0.000009652 0.000004074 21 6 0.000053083 -0.000031422 0.000044833 22 1 0.000000144 0.000008435 0.000011124 23 6 -0.000017300 0.000016809 0.000019958 24 1 -0.000004278 -0.000005382 -0.000004935 25 6 -0.000005578 -0.000008694 -0.000007636 26 1 -0.000001065 -0.000001004 0.000003607 27 1 0.000002334 0.000000090 -0.000001009 28 1 0.000005095 0.000003792 0.000004396 29 6 -0.000008139 -0.000013471 0.000015159 30 1 -0.000001266 0.000008407 0.000000126 31 1 0.000002844 -0.000001147 -0.000001163 32 1 0.000000219 0.000002287 -0.000002148 33 6 0.000009704 -0.000007347 0.000002177 34 1 -0.000011412 0.000003473 -0.000000493 35 1 -0.000008637 0.000017199 -0.000009007 36 1 -0.000010580 0.000012071 -0.000007543 37 6 -0.000000144 0.000016568 -0.000016510 38 1 -0.000008180 -0.000002294 0.000013519 39 1 -0.000000675 -0.000012215 0.000007730 40 1 -0.000009426 -0.000001125 0.000010871 41 6 0.000029270 0.000009278 -0.000001009 42 1 -0.000010349 -0.000008392 -0.000006805 43 1 -0.000014477 -0.000008688 -0.000006857 44 1 -0.000014886 -0.000007251 -0.000003225 45 6 0.000018292 0.000010383 0.000014617 46 1 -0.000004726 -0.000011744 -0.000002574 47 1 -0.000008191 -0.000002473 0.000006602 48 1 -0.000015434 -0.000019906 0.000008822 49 6 0.000037067 -0.000079565 -0.000021879 50 1 -0.000018356 0.000026514 -0.000012364 51 1 -0.000005039 0.000036514 -0.000006610 52 1 -0.000006067 0.000024121 0.000018698 53 6 -0.000014899 -0.000005216 0.000016301 54 1 0.000008575 -0.000005598 -0.000018497 55 1 0.000011627 -0.000001785 -0.000006198 56 1 0.000002576 -0.000001588 -0.000007574 57 6 0.000041593 -0.000000100 0.000079270 58 1 -0.000013387 -0.000003860 -0.000033525 59 1 -0.000025638 -0.000003077 -0.000025194 60 1 0.000000579 -0.000006744 -0.000017631 61 6 -0.000006064 -0.000007786 -0.000024693 62 1 0.000004635 -0.000002418 0.000012509 63 1 0.000015467 -0.000000270 0.000011154 64 1 0.000009350 -0.000002541 0.000011387 65 6 0.000040037 0.000069874 0.000022102 66 1 -0.000022793 -0.000016133 0.000008887 67 1 -0.000015283 -0.000026097 -0.000007221 68 1 -0.000011431 -0.000021985 0.000004562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154903 RMS 0.000028192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064830 RMS 0.000013536 Search for a local minimum. Step number 14 out of a maximum of 408 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 DE= -4.31D-07 DEPred=-6.59D-07 R= 6.54D-01 Trust test= 6.54D-01 RLast= 1.50D-02 DXMaxT set to 8.54D-01 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00166 0.00226 0.00229 0.00230 0.00230 Eigenvalues --- 0.00230 0.00231 0.00233 0.00235 0.00240 Eigenvalues --- 0.00274 0.00293 0.00420 0.00435 0.00454 Eigenvalues --- 0.00505 0.00579 0.01048 0.01233 0.01446 Eigenvalues --- 0.01762 0.01975 0.02004 0.02242 0.02325 Eigenvalues --- 0.02478 0.02564 0.02643 0.02813 0.02880 Eigenvalues --- 0.03107 0.03156 0.03176 0.03221 0.03372 Eigenvalues --- 0.03520 0.03547 0.03718 0.03870 0.03993 Eigenvalues --- 0.04020 0.04153 0.04306 0.04455 0.04586 Eigenvalues --- 0.04931 0.05089 0.05151 0.05353 0.05398 Eigenvalues --- 0.05441 0.05450 0.05468 0.05497 0.05533 Eigenvalues --- 0.05549 0.05581 0.05584 0.05595 0.05649 Eigenvalues --- 0.05681 0.05698 0.05718 0.05726 0.05741 Eigenvalues --- 0.05755 0.05785 0.06048 0.06998 0.07008 Eigenvalues --- 0.07068 0.07099 0.07341 0.07364 0.07398 Eigenvalues --- 0.07528 0.07684 0.08549 0.08978 0.09374 Eigenvalues --- 0.09827 0.10272 0.10305 0.11101 0.11331 Eigenvalues --- 0.12161 0.12351 0.13007 0.13239 0.13305 Eigenvalues --- 0.13627 0.13907 0.14036 0.14339 0.14556 Eigenvalues --- 0.15752 0.15880 0.15912 0.15970 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16006 0.16007 0.16015 Eigenvalues --- 0.16029 0.16051 0.16081 0.16107 0.16111 Eigenvalues --- 0.16206 0.16421 0.16575 0.16967 0.17253 Eigenvalues --- 0.19043 0.19157 0.19477 0.19653 0.20018 Eigenvalues --- 0.20402 0.20416 0.20465 0.20538 0.20584 Eigenvalues --- 0.21049 0.24004 0.26486 0.27186 0.28204 Eigenvalues --- 0.28266 0.28929 0.30163 0.31000 0.31581 Eigenvalues --- 0.32353 0.32782 0.32849 0.32892 0.32914 Eigenvalues --- 0.32934 0.33006 0.33050 0.33053 0.33057 Eigenvalues --- 0.33065 0.33073 0.33086 0.33100 0.33117 Eigenvalues --- 0.33169 0.33206 0.33213 0.33228 0.33275 Eigenvalues --- 0.33290 0.33309 0.33339 0.33353 0.33369 Eigenvalues --- 0.33384 0.33422 0.33446 0.33475 0.33482 Eigenvalues --- 0.33497 0.33518 0.33531 0.33545 0.33564 Eigenvalues --- 0.33645 0.33668 0.33761 0.34069 0.34290 Eigenvalues --- 0.34379 0.34671 0.35171 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.11780835D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.63114 -0.13858 -0.61059 -0.14741 0.33800 RFO-DIIS coefs: -0.02476 -0.03526 -0.04998 0.02857 0.00887 Iteration 1 RMS(Cart)= 0.00241612 RMS(Int)= 0.00000136 Iteration 2 RMS(Cart)= 0.00000224 RMS(Int)= 0.00000095 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.16530 0.00004 0.00080 0.00007 0.00087 5.16617 R2 5.28822 0.00003 0.00004 -0.00002 0.00002 5.28824 R3 4.35396 -0.00001 -0.00002 -0.00011 -0.00013 4.35382 R4 4.36763 0.00003 0.00036 0.00027 0.00063 4.36825 R5 4.27789 -0.00004 0.00003 -0.00015 -0.00012 4.27777 R6 5.27575 -0.00001 0.00109 -0.00032 0.00077 5.27651 R7 4.35217 0.00003 -0.00021 0.00016 -0.00005 4.35212 R8 4.39768 0.00004 0.00043 0.00018 0.00060 4.39828 R9 4.31221 0.00000 -0.00034 0.00005 -0.00029 4.31193 R10 4.43630 0.00006 -0.00032 0.00034 0.00002 4.43632 R11 4.39081 0.00003 -0.00028 0.00013 -0.00015 4.39066 R12 4.14383 -0.00002 0.00024 -0.00010 0.00013 4.14396 R13 4.13144 -0.00002 -0.00014 0.00008 -0.00006 4.13139 R14 4.19945 -0.00002 0.00031 0.00001 0.00032 4.19977 R15 4.17194 -0.00002 0.00012 -0.00001 0.00010 4.17204 R16 4.15891 -0.00004 0.00011 -0.00023 -0.00013 4.15878 R17 4.09623 -0.00001 0.00016 0.00003 0.00018 4.09641 R18 3.43350 0.00000 -0.00016 0.00013 -0.00003 3.43347 R19 3.42822 -0.00000 0.00003 0.00003 0.00006 3.42829 R20 3.43495 0.00001 -0.00003 0.00007 0.00004 3.43499 R21 3.43975 -0.00003 0.00003 -0.00005 -0.00002 3.43973 R22 3.44169 -0.00003 0.00006 -0.00005 0.00000 3.44169 R23 3.44468 -0.00002 0.00003 -0.00003 0.00000 3.44468 R24 3.44452 -0.00003 0.00006 -0.00004 0.00001 3.44453 R25 3.44706 -0.00002 0.00004 -0.00005 -0.00001 3.44704 R26 3.44391 -0.00003 0.00007 -0.00005 0.00002 3.44393 R27 2.06893 -0.00000 0.00001 -0.00001 0.00000 2.06893 R28 2.70444 0.00000 0.00007 -0.00003 0.00004 2.70448 R29 2.68601 -0.00000 -0.00011 -0.00000 -0.00011 2.68590 R30 2.06449 -0.00000 0.00000 0.00001 0.00001 2.06450 R31 2.70003 0.00000 0.00002 -0.00006 -0.00004 2.69999 R32 2.85211 0.00001 -0.00007 0.00004 -0.00003 2.85208 R33 2.71413 -0.00002 0.00014 -0.00007 0.00007 2.71420 R34 2.87265 -0.00001 -0.00000 -0.00004 -0.00005 2.87261 R35 2.70250 -0.00000 0.00007 -0.00001 0.00006 2.70256 R36 2.08468 -0.00001 -0.00003 -0.00001 -0.00004 2.08464 R37 2.08692 -0.00000 0.00000 0.00001 0.00001 2.08693 R38 2.08853 -0.00001 0.00002 -0.00002 0.00000 2.08853 R39 2.09762 -0.00001 -0.00005 0.00000 -0.00005 2.09757 R40 2.91359 0.00000 -0.00002 0.00002 0.00000 2.91359 R41 2.89601 0.00001 0.00001 0.00001 0.00002 2.89603 R42 2.07513 0.00001 0.00000 0.00002 0.00002 2.07515 R43 2.68776 -0.00002 0.00003 -0.00003 -0.00000 2.68776 R44 2.07152 -0.00000 -0.00001 -0.00000 -0.00001 2.07151 R45 2.08440 -0.00000 0.00001 -0.00001 -0.00000 2.08440 R46 2.08256 -0.00000 0.00001 -0.00001 -0.00000 2.08256 R47 2.08732 -0.00000 -0.00001 0.00001 -0.00001 2.08732 R48 2.08689 -0.00001 -0.00000 -0.00000 -0.00001 2.08688 R49 2.08070 -0.00000 0.00000 -0.00001 -0.00000 2.08069 R50 2.08519 -0.00000 0.00002 -0.00000 0.00002 2.08522 R51 2.08741 -0.00001 0.00001 -0.00002 -0.00001 2.08740 R52 2.08192 -0.00001 0.00002 -0.00001 0.00001 2.08193 R53 2.08371 -0.00000 -0.00005 -0.00000 -0.00005 2.08366 R54 2.08477 -0.00000 -0.00000 -0.00000 -0.00000 2.08477 R55 2.08228 -0.00002 0.00002 -0.00001 0.00001 2.08229 R56 2.08727 -0.00001 -0.00001 -0.00001 -0.00002 2.08725 R57 2.08069 -0.00000 0.00000 0.00000 0.00000 2.08069 R58 2.08775 -0.00001 0.00000 -0.00002 -0.00002 2.08774 R59 2.08051 -0.00000 -0.00000 -0.00000 -0.00001 2.08050 R60 2.08299 -0.00001 -0.00000 -0.00001 -0.00002 2.08297 R61 2.08286 -0.00001 -0.00002 -0.00000 -0.00002 2.08284 R62 2.08677 -0.00001 0.00000 -0.00001 -0.00000 2.08677 R63 2.08047 -0.00002 -0.00001 -0.00003 -0.00004 2.08042 R64 2.08304 -0.00002 -0.00001 -0.00002 -0.00004 2.08300 R65 2.08068 -0.00002 0.00007 -0.00004 0.00003 2.08071 R66 2.08679 -0.00001 -0.00002 -0.00000 -0.00002 2.08678 R67 2.08435 -0.00001 0.00000 -0.00002 -0.00001 2.08434 R68 2.08149 -0.00000 0.00001 -0.00000 0.00000 2.08149 R69 2.08140 -0.00002 0.00002 -0.00003 -0.00001 2.08139 R70 2.08057 -0.00002 -0.00000 -0.00003 -0.00003 2.08055 R71 2.08196 -0.00001 -0.00001 -0.00002 -0.00003 2.08193 R72 2.08184 -0.00001 -0.00001 -0.00002 -0.00003 2.08182 R73 2.08755 -0.00000 -0.00003 -0.00000 -0.00003 2.08752 R74 2.08723 -0.00001 0.00001 -0.00001 -0.00000 2.08723 R75 2.08492 -0.00002 -0.00001 -0.00001 -0.00001 2.08490 R76 2.07991 -0.00001 0.00003 -0.00002 0.00001 2.07992 R77 2.08218 -0.00002 0.00000 -0.00004 -0.00004 2.08214 A1 1.70188 0.00000 0.00001 0.00001 0.00002 1.70190 A2 2.72220 -0.00005 -0.00123 -0.00024 -0.00147 2.72072 A3 1.73563 -0.00002 -0.00025 -0.00009 -0.00034 1.73528 A4 2.49390 0.00006 0.00098 0.00030 0.00128 2.49518 A5 2.62370 -0.00000 -0.00019 0.00001 -0.00018 2.62352 A6 1.70711 0.00004 0.00059 0.00009 0.00067 1.70778 A7 1.95182 -0.00004 -0.00040 -0.00011 -0.00050 1.95132 A8 1.70822 0.00001 -0.00037 0.00012 -0.00025 1.70798 A9 2.57677 -0.00003 0.00029 -0.00024 0.00005 2.57682 A10 1.73200 -0.00001 -0.00054 0.00000 -0.00053 1.73147 A11 2.64287 0.00003 -0.00004 0.00021 0.00017 2.64304 A12 2.61654 0.00001 -0.00062 0.00013 -0.00048 2.61605 A13 1.88647 0.00001 -0.00014 0.00012 -0.00002 1.88644 A14 1.77974 -0.00002 0.00077 -0.00025 0.00052 1.78026 A15 1.66864 0.00001 -0.00015 0.00015 -0.00001 1.66864 A16 2.56428 -0.00001 -0.00028 -0.00020 -0.00048 2.56379 A17 2.65201 0.00001 0.00078 -0.00000 0.00078 2.65279 A18 1.90947 -0.00001 -0.00024 -0.00021 -0.00045 1.90902 A19 1.99686 0.00000 0.00082 0.00005 0.00087 1.99774 A20 1.48689 0.00000 0.00066 -0.00008 0.00059 1.48748 A21 1.43206 -0.00001 0.00015 -0.00017 -0.00002 1.43205 A22 1.65640 -0.00000 0.00001 0.00001 0.00001 1.65641 A23 1.88723 -0.00001 -0.00040 -0.00013 -0.00052 1.88670 A24 2.53281 -0.00001 -0.00062 -0.00014 -0.00076 2.53206 A25 1.49682 0.00000 0.00021 -0.00003 0.00018 1.49700 A26 2.83810 0.00001 0.00092 0.00007 0.00100 2.83910 A27 2.18995 0.00001 0.00105 0.00010 0.00115 2.19109 A28 1.63266 0.00001 0.00082 0.00005 0.00087 1.63353 A29 1.59959 0.00001 -0.00011 0.00010 -0.00001 1.59958 A30 2.72687 0.00002 0.00039 0.00017 0.00056 2.72743 A31 2.06154 0.00001 0.00037 0.00016 0.00053 2.06207 A32 2.71200 -0.00003 -0.00042 -0.00028 -0.00070 2.71130 A33 1.59137 -0.00000 0.00015 0.00003 0.00018 1.59155 A34 1.60111 -0.00001 -0.00015 -0.00019 -0.00033 1.60078 A35 2.04915 -0.00002 -0.00039 -0.00025 -0.00064 2.04852 A36 1.70473 -0.00001 -0.00001 -0.00003 -0.00004 1.70469 A37 1.94992 -0.00002 -0.00061 -0.00011 -0.00072 1.94920 A38 1.88248 0.00001 0.00050 0.00012 0.00063 1.88310 A39 2.50718 -0.00002 -0.00085 -0.00019 -0.00103 2.50614 A40 2.41633 0.00001 0.00079 0.00016 0.00096 2.41728 A41 1.19566 0.00001 -0.00002 -0.00000 -0.00002 1.19563 A42 1.39277 0.00001 -0.00009 0.00004 -0.00005 1.39273 A43 1.18678 0.00000 -0.00007 0.00001 -0.00006 1.18672 A44 1.20513 0.00000 -0.00002 -0.00003 -0.00005 1.20508 A45 1.18608 0.00000 -0.00001 0.00000 -0.00001 1.18607 A46 1.42272 0.00001 0.00000 -0.00003 -0.00002 1.42269 A47 1.43105 0.00000 -0.00002 -0.00003 -0.00004 1.43100 A48 1.19467 -0.00000 -0.00004 -0.00000 -0.00004 1.19462 A49 1.20844 0.00001 0.00001 -0.00000 0.00001 1.20844 A50 1.76717 -0.00000 0.00077 -0.00003 0.00074 1.76791 A51 2.00787 -0.00003 0.00029 -0.00025 0.00005 2.00791 A52 1.95771 -0.00000 -0.00041 -0.00021 -0.00061 1.95710 A53 1.93970 0.00001 0.00008 -0.00025 -0.00017 1.93954 A54 1.91907 -0.00004 0.00053 -0.00042 0.00011 1.91919 A55 1.92741 -0.00004 0.00051 -0.00054 -0.00003 1.92738 A56 2.07425 0.00001 0.00016 0.00020 0.00037 2.07461 A57 2.00860 0.00000 -0.00039 0.00006 -0.00033 2.00827 A58 1.91890 -0.00002 0.00046 -0.00023 0.00023 1.91913 A59 1.81699 -0.00001 -0.00005 -0.00007 -0.00012 1.81688 A60 1.82448 0.00001 -0.00021 0.00003 -0.00018 1.82430 A61 1.79160 0.00001 0.00000 -0.00002 -0.00002 1.79158 A62 2.05865 -0.00002 0.00072 -0.00016 0.00056 2.05921 A63 1.94672 -0.00000 -0.00015 -0.00006 -0.00021 1.94651 A64 2.04132 0.00001 -0.00048 0.00015 -0.00033 2.04099 A65 1.78575 0.00001 0.00009 0.00006 0.00014 1.78590 A66 1.78736 0.00001 -0.00025 0.00003 -0.00021 1.78714 A67 1.81053 0.00000 0.00006 0.00000 0.00007 1.81059 A68 2.21455 -0.00000 -0.00001 -0.00010 -0.00011 2.21444 A69 2.07623 -0.00001 -0.00008 0.00001 -0.00007 2.07616 A70 2.06905 0.00002 0.00002 0.00001 0.00003 2.06908 A71 2.13492 -0.00001 0.00005 -0.00001 0.00003 2.13496 A72 2.22812 0.00000 -0.00018 0.00005 -0.00013 2.22798 A73 2.08920 0.00000 -0.00011 0.00001 -0.00010 2.08910 A74 2.09452 0.00000 0.00004 0.00000 0.00004 2.09456 A75 2.09895 -0.00001 0.00007 -0.00001 0.00006 2.09901 A76 2.27837 -0.00000 0.00004 -0.00004 0.00001 2.27837 A77 2.12713 -0.00002 -0.00006 -0.00011 -0.00018 2.12695 A78 2.04444 0.00001 -0.00004 0.00003 -0.00000 2.04444 A79 2.11109 0.00001 0.00010 0.00008 0.00018 2.11126 A80 2.26620 0.00001 0.00001 0.00002 0.00003 2.26622 A81 2.14746 0.00001 0.00009 -0.00007 0.00002 2.14748 A82 2.06130 -0.00001 -0.00010 -0.00000 -0.00010 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0.00007 -3.07614 D201 0.03088 -0.00001 0.00030 -0.00024 0.00007 0.03095 D202 0.05463 0.00000 0.00004 0.00004 0.00007 0.05470 D203 -3.05223 0.00001 0.00001 0.00015 0.00016 -3.05207 D204 3.11239 0.00000 -0.00013 0.00009 -0.00004 3.11235 D205 0.00553 0.00001 -0.00015 0.00020 0.00005 0.00558 D206 -3.13742 -0.00000 -0.00019 0.00007 -0.00012 -3.13755 D207 -0.00801 0.00000 -0.00023 0.00004 -0.00020 -0.00820 D208 -0.03052 -0.00000 -0.00013 -0.00000 -0.00013 -0.03065 D209 3.09889 -0.00000 -0.00017 -0.00003 -0.00021 3.09869 D210 -1.16008 -0.00001 0.00209 -0.00033 0.00175 -1.15833 D211 3.02656 -0.00001 0.00210 -0.00033 0.00176 3.02832 D212 0.93743 -0.00001 0.00221 -0.00031 0.00190 0.93933 D213 -2.73531 0.00001 0.00210 -0.00015 0.00195 -2.73337 D214 1.45132 0.00001 0.00211 -0.00015 0.00196 1.45328 D215 -0.63781 0.00001 0.00223 -0.00012 0.00210 -0.63571 D216 0.37024 -0.00000 0.00212 -0.00027 0.00186 0.37209 D217 -1.72631 -0.00000 0.00213 -0.00026 0.00187 -1.72444 D218 2.46774 0.00000 0.00225 -0.00024 0.00201 2.46975 D219 -0.06510 -0.00000 -0.00006 0.00003 -0.00003 -0.06513 D220 3.05075 -0.00000 -0.00015 -0.00000 -0.00016 3.05059 D221 3.11088 0.00001 -0.00008 0.00014 0.00006 3.11094 D222 -0.05645 0.00001 -0.00017 0.00011 -0.00006 -0.05652 D223 0.96592 -0.00000 0.00007 0.00043 0.00051 0.96643 D224 3.00047 0.00000 0.00010 0.00050 0.00060 3.00107 D225 -1.12293 -0.00000 0.00013 0.00043 0.00056 -1.12238 D226 2.55351 0.00000 0.00002 0.00045 0.00047 2.55398 D227 -1.69513 0.00001 0.00004 0.00052 0.00056 -1.69457 D228 0.46465 0.00001 0.00008 0.00045 0.00052 0.46517 D229 -0.57582 0.00000 0.00006 0.00048 0.00054 -0.57528 D230 1.45873 0.00001 0.00009 0.00055 0.00064 1.45937 D231 -2.66468 0.00000 0.00012 0.00048 0.00060 -2.66408 D232 -3.03513 0.00000 0.00017 0.00007 0.00024 -3.03489 D233 -0.05139 0.00001 0.00003 0.00018 0.00021 -0.05118 D234 0.09480 0.00001 0.00013 0.00004 0.00017 0.09498 D235 3.07855 0.00001 -0.00002 0.00016 0.00014 3.07869 D236 -0.99167 0.00000 -0.00004 0.00006 0.00002 -0.99165 D237 -3.09927 0.00000 0.00001 0.00004 0.00006 -3.09921 D238 1.10439 0.00000 -0.00002 0.00006 0.00003 1.10443 D239 1.01563 0.00000 -0.00003 0.00012 0.00009 1.01573 D240 -1.09198 0.00000 0.00003 0.00010 0.00013 -1.09184 D241 3.11169 0.00000 -0.00001 0.00011 0.00011 3.11180 D242 3.10186 -0.00000 0.00002 0.00012 0.00014 3.10199 D243 0.99425 -0.00000 0.00008 0.00010 0.00018 0.99443 D244 -1.08527 -0.00000 0.00004 0.00011 0.00015 -1.08512 D245 -1.22957 0.00000 0.00015 -0.00002 0.00013 -1.22945 D246 2.99016 0.00000 0.00009 -0.00001 0.00007 2.99023 D247 0.88708 0.00000 0.00012 -0.00000 0.00012 0.88720 D248 2.98964 -0.00000 0.00020 -0.00005 0.00015 2.98979 D249 0.92619 -0.00000 0.00014 -0.00005 0.00009 0.92628 D250 -1.17689 -0.00000 0.00018 -0.00003 0.00014 -1.17675 D251 0.90449 -0.00000 0.00014 -0.00009 0.00005 0.90454 D252 -1.15896 -0.00000 0.00008 -0.00009 -0.00000 -1.15897 D253 3.02114 -0.00000 0.00012 -0.00007 0.00004 3.02118 D254 0.08999 -0.00001 0.00013 -0.00022 -0.00010 0.08990 D255 -3.02566 -0.00000 0.00022 -0.00019 0.00003 -3.02563 D256 3.07245 -0.00000 -0.00002 -0.00011 -0.00013 3.07231 D257 -0.04321 -0.00000 0.00007 -0.00008 -0.00001 -0.04321 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.010751 0.001800 NO RMS Displacement 0.002416 0.001200 NO Predicted change in Energy=-5.536138D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C19H41P2Pd2RuS3(1+) Framework group C1[X(C19H41P2Pd2RuS3)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 46 0 -0.445084 1.495170 -0.039618 2 46 0 1.705801 -0.183020 0.136839 3 44 0 -0.863763 -1.270770 0.033977 4 16 0 -1.829383 0.364464 1.414128 5 16 0 0.794788 -1.709761 1.600777 6 16 0 1.434356 1.557869 -1.383931 7 15 0 -1.520018 3.487045 -0.003852 8 15 0 3.975644 -0.406874 0.201578 9 6 0 -0.754821 -3.174549 -1.048850 10 1 0 -0.121861 -4.033899 -0.804862 11 6 0 -2.036623 -3.058275 -0.423031 12 1 0 -2.372016 -3.832035 0.271471 13 6 0 -0.230082 -2.164229 -1.899760 14 6 0 -2.853485 -1.913378 -0.674693 15 6 0 1.138689 -2.280711 -2.524857 16 1 0 1.532444 -1.283516 -2.784628 17 1 0 1.092389 -2.889756 -3.444923 18 1 0 1.852189 -2.764469 -1.833219 19 6 0 -4.222379 -1.716984 -0.043571 20 1 0 -4.337581 -0.624624 0.116270 21 6 0 -2.345979 -0.903268 -1.550703 22 1 0 -2.919264 0.025583 -1.670918 23 6 0 -1.041292 -0.997591 -2.109127 24 1 0 -0.633402 -0.161259 -2.688625 25 6 0 -5.289968 -2.183631 -1.053353 26 1 0 -5.205090 -1.646836 -2.013191 27 1 0 -6.300491 -2.015794 -0.646945 28 1 0 -5.176448 -3.264075 -1.252879 29 6 0 -4.391288 -2.432825 1.300911 30 1 0 -4.438215 -3.527498 1.162944 31 1 0 -5.337700 -2.125556 1.772306 32 1 0 -3.562317 -2.199778 1.990908 33 6 0 4.663146 -1.968151 0.843630 34 1 0 5.765900 -1.960699 0.780159 35 1 0 4.362748 -2.109322 1.894152 36 1 0 4.278615 -2.817153 0.254463 37 6 0 4.704893 -0.317802 -1.468031 38 1 0 4.268443 -1.111318 -2.098046 39 1 0 4.462085 0.650538 -1.934452 40 1 0 5.801492 -0.445290 -1.433478 41 6 0 4.902315 0.846330 1.146076 42 1 0 4.630149 0.787917 2.211360 43 1 0 5.989320 0.678573 1.042033 44 1 0 4.658992 1.857292 0.784349 45 6 0 -0.708282 4.937117 -0.746550 46 1 0 0.206736 5.177885 -0.181088 47 1 0 -0.420688 4.707888 -1.785573 48 1 0 -1.376348 5.816330 -0.737493 49 6 0 1.486020 -3.371566 1.373136 50 1 0 2.309005 -3.516973 2.089769 51 1 0 0.699920 -4.113942 1.587467 52 1 0 1.861836 -3.521450 0.349106 53 6 0 -2.027308 4.060487 1.648670 54 1 0 -2.556633 5.027596 1.585925 55 1 0 -2.702844 3.308771 2.090426 56 1 0 -1.150569 4.170030 2.306379 57 6 0 -0.979566 0.634380 2.997204 58 1 0 -1.156242 -0.231037 3.655209 59 1 0 0.103649 0.765236 2.849989 60 1 0 -1.405697 1.538493 3.460619 61 6 0 -3.110012 3.351924 -0.885009 62 1 0 -2.938049 3.102834 -1.944262 63 1 0 -3.694663 2.535789 -0.424140 64 1 0 -3.687152 4.291617 -0.823083 65 6 0 2.479910 2.971627 -0.923273 66 1 0 3.519979 2.770921 -1.231834 67 1 0 2.445019 3.155211 0.161395 68 1 0 2.131063 3.865630 -1.464642 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1375108 0.1089488 0.0762206 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1278 symmetry adapted cartesian basis functions of A symmetry. There are 1140 symmetry adapted basis functions of A symmetry. 1140 basis functions, 1858 primitive gaussians, 1278 cartesian basis functions 142 alpha electrons 142 beta electrons nuclear repulsion energy 5039.2130371862 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 115440 NPrTT= 339833 LenC2= 94829 LenP2D= 190996. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1140 RedAO= T EigKep= 6.03D-06 NBF= 1140 NBsUse= 1140 1.00D-06 EigRej= -1.00D+00 NBFU= 1140 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "nbo.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000026 -0.000008 0.000760 Ang= -0.09 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RMN15L) = -2974.96248472 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0841 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 115440 NPrTT= 339833 LenC2= 94829 LenP2D= 190996. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 46 -0.000058145 0.000004124 -0.000012424 2 46 -0.000063608 -0.000078042 0.000021551 3 44 -0.000008270 -0.000069783 -0.000095345 4 16 -0.000056351 0.000083319 -0.000042839 5 16 0.000013433 -0.000059132 0.000074653 6 16 0.000027964 -0.000009979 -0.000037547 7 15 0.000029687 0.000033496 0.000006643 8 15 0.000051761 0.000059457 -0.000010616 9 6 0.000025190 0.000005614 0.000009445 10 1 -0.000001342 0.000013660 0.000000079 11 6 0.000029647 -0.000004525 -0.000005144 12 1 -0.000003091 -0.000003471 -0.000007558 13 6 -0.000072640 0.000096159 -0.000022627 14 6 0.000016146 0.000005987 0.000014375 15 6 0.000023990 -0.000016150 0.000013570 16 1 0.000000549 -0.000005620 -0.000005809 17 1 0.000000080 -0.000003460 0.000003779 18 1 -0.000007499 0.000010615 -0.000005820 19 6 0.000023185 -0.000018261 -0.000002423 20 1 -0.000003228 -0.000007385 0.000001785 21 6 0.000043668 -0.000012682 0.000043107 22 1 0.000001352 0.000004936 0.000008170 23 6 0.000002785 0.000007146 0.000035185 24 1 -0.000006273 -0.000003193 -0.000009100 25 6 -0.000008149 -0.000000050 -0.000004550 26 1 -0.000001398 -0.000001959 0.000003265 27 1 0.000001785 -0.000001775 -0.000001600 28 1 0.000006511 0.000001848 0.000004995 29 6 -0.000008851 -0.000006152 0.000016771 30 1 -0.000002548 0.000007813 0.000000752 31 1 0.000001061 -0.000002200 -0.000001509 32 1 -0.000001938 -0.000001619 -0.000002789 33 6 0.000000644 0.000006515 0.000003687 34 1 -0.000006749 -0.000006378 0.000000685 35 1 -0.000007689 0.000011265 -0.000008558 36 1 -0.000012486 0.000006522 -0.000011222 37 6 -0.000008286 0.000012828 -0.000006252 38 1 -0.000003955 -0.000000742 0.000005721 39 1 0.000006814 -0.000018661 0.000005349 40 1 -0.000003162 -0.000000174 0.000003513 41 6 0.000015010 0.000001962 -0.000007169 42 1 -0.000005228 -0.000002808 -0.000003599 43 1 -0.000008960 -0.000004244 -0.000003393 44 1 -0.000006432 -0.000007411 0.000000566 45 6 0.000012860 0.000000511 0.000017658 46 1 -0.000006045 -0.000005786 -0.000001318 47 1 -0.000004307 -0.000004380 0.000002919 48 1 -0.000006732 -0.000008852 0.000002569 49 6 0.000031460 -0.000041054 -0.000033381 50 1 -0.000010042 0.000010623 -0.000004554 51 1 -0.000002072 0.000019683 0.000000661 52 1 0.000000241 0.000019192 0.000021920 53 6 -0.000003247 -0.000012324 0.000007907 54 1 0.000004169 -0.000001327 -0.000011445 55 1 0.000007024 0.000000104 -0.000001496 56 1 -0.000001031 0.000000813 -0.000004450 57 6 0.000045402 -0.000001340 0.000055128 58 1 -0.000009097 -0.000001262 -0.000022972 59 1 -0.000015897 -0.000001849 -0.000024668 60 1 -0.000000682 -0.000002501 -0.000009785 61 6 0.000003024 -0.000002545 -0.000011831 62 1 0.000002322 -0.000001350 0.000008731 63 1 0.000009610 -0.000000771 0.000009578 64 1 0.000001828 -0.000004041 0.000006176 65 6 0.000029214 0.000046566 0.000021385 66 1 -0.000021811 -0.000003842 0.000005699 67 1 -0.000013071 -0.000017996 -0.000005251 68 1 -0.000008103 -0.000013686 0.000001069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096159 RMS 0.000022830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051210 RMS 0.000011840 Search for a local minimum. Step number 15 out of a maximum of 408 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -3.71D-07 DEPred=-5.54D-07 R= 6.69D-01 Trust test= 6.69D-01 RLast= 1.39D-02 DXMaxT set to 8.54D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00141 0.00225 0.00229 0.00230 0.00230 Eigenvalues --- 0.00230 0.00231 0.00233 0.00237 0.00243 Eigenvalues --- 0.00264 0.00305 0.00410 0.00433 0.00450 Eigenvalues --- 0.00527 0.00590 0.00942 0.01240 0.01391 Eigenvalues --- 0.01754 0.01924 0.01985 0.02207 0.02265 Eigenvalues --- 0.02472 0.02549 0.02640 0.02810 0.02867 Eigenvalues --- 0.03085 0.03148 0.03158 0.03218 0.03367 Eigenvalues --- 0.03509 0.03557 0.03738 0.03850 0.03984 Eigenvalues --- 0.04011 0.04158 0.04312 0.04458 0.04637 Eigenvalues --- 0.04851 0.05084 0.05129 0.05353 0.05400 Eigenvalues --- 0.05431 0.05447 0.05467 0.05491 0.05541 Eigenvalues --- 0.05555 0.05582 0.05586 0.05592 0.05635 Eigenvalues --- 0.05681 0.05704 0.05721 0.05727 0.05745 Eigenvalues --- 0.05780 0.05823 0.06018 0.06985 0.07011 Eigenvalues --- 0.07060 0.07108 0.07170 0.07365 0.07398 Eigenvalues --- 0.07425 0.07646 0.08640 0.08912 0.09294 Eigenvalues --- 0.09722 0.10076 0.10354 0.11106 0.11378 Eigenvalues --- 0.12305 0.12486 0.12995 0.13258 0.13322 Eigenvalues --- 0.13664 0.13871 0.14147 0.14229 0.14532 Eigenvalues --- 0.15616 0.15749 0.15902 0.15969 0.15988 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16009 Eigenvalues --- 0.16025 0.16038 0.16075 0.16098 0.16164 Eigenvalues --- 0.16199 0.16381 0.16507 0.16983 0.17257 Eigenvalues --- 0.19142 0.19229 0.19481 0.19570 0.20086 Eigenvalues --- 0.20402 0.20418 0.20454 0.20528 0.20674 Eigenvalues --- 0.21240 0.22188 0.26360 0.27187 0.28026 Eigenvalues --- 0.28232 0.28698 0.30166 0.31001 0.31632 Eigenvalues --- 0.32352 0.32796 0.32858 0.32901 0.32914 Eigenvalues --- 0.32934 0.33010 0.33050 0.33055 0.33057 Eigenvalues --- 0.33065 0.33074 0.33082 0.33100 0.33117 Eigenvalues --- 0.33166 0.33205 0.33211 0.33223 0.33274 Eigenvalues --- 0.33291 0.33313 0.33336 0.33355 0.33370 Eigenvalues --- 0.33382 0.33411 0.33430 0.33462 0.33478 Eigenvalues --- 0.33488 0.33506 0.33537 0.33546 0.33566 Eigenvalues --- 0.33641 0.33673 0.33704 0.34064 0.34139 Eigenvalues --- 0.34301 0.34625 0.34886 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.18765185D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.86621 -0.31857 -0.64804 -0.18206 0.25629 RFO-DIIS coefs: 0.10799 -0.06429 -0.03447 0.01788 -0.00095 Iteration 1 RMS(Cart)= 0.00299022 RMS(Int)= 0.00000180 Iteration 2 RMS(Cart)= 0.00000370 RMS(Int)= 0.00000103 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.16617 -0.00000 0.00099 -0.00014 0.00085 5.16702 R2 5.28824 0.00002 0.00011 -0.00013 -0.00001 5.28823 R3 4.35382 -0.00002 -0.00016 -0.00007 -0.00024 4.35358 R4 4.36825 -0.00000 0.00082 -0.00013 0.00068 4.36894 R5 4.27777 -0.00003 -0.00020 -0.00002 -0.00023 4.27754 R6 5.27651 -0.00004 0.00083 -0.00041 0.00042 5.27693 R7 4.35212 0.00002 0.00004 0.00003 0.00007 4.35218 R8 4.39828 0.00000 0.00082 -0.00017 0.00065 4.39894 R9 4.31193 0.00001 -0.00029 0.00007 -0.00021 4.31171 R10 4.43632 0.00005 0.00012 0.00024 0.00036 4.43669 R11 4.39066 0.00005 -0.00005 0.00023 0.00019 4.39085 R12 4.14396 -0.00002 0.00011 -0.00009 0.00002 4.14398 R13 4.13139 -0.00002 -0.00004 0.00002 -0.00002 4.13137 R14 4.19977 -0.00003 0.00037 -0.00013 0.00024 4.20001 R15 4.17204 -0.00002 0.00013 -0.00016 -0.00003 4.17200 R16 4.15878 -0.00004 -0.00021 -0.00024 -0.00045 4.15833 R17 4.09641 -0.00002 0.00022 -0.00010 0.00012 4.09653 R18 3.43347 0.00000 -0.00004 0.00009 0.00006 3.43352 R19 3.42829 0.00000 0.00009 0.00002 0.00011 3.42840 R20 3.43499 0.00001 0.00004 0.00006 0.00010 3.43509 R21 3.43973 -0.00002 -0.00005 -0.00002 -0.00007 3.43966 R22 3.44169 -0.00002 -0.00002 -0.00002 -0.00004 3.44166 R23 3.44468 -0.00002 -0.00003 0.00000 -0.00003 3.44466 R24 3.44453 -0.00003 -0.00001 -0.00004 -0.00005 3.44448 R25 3.44704 -0.00001 -0.00005 0.00001 -0.00004 3.44701 R26 3.44393 -0.00002 -0.00000 -0.00000 -0.00001 3.44392 R27 2.06893 -0.00001 -0.00001 -0.00001 -0.00002 2.06891 R28 2.70448 -0.00001 0.00004 -0.00004 0.00001 2.70449 R29 2.68590 0.00001 -0.00012 0.00001 -0.00010 2.68580 R30 2.06450 -0.00000 0.00002 0.00000 0.00002 2.06452 R31 2.69999 -0.00000 -0.00007 -0.00002 -0.00009 2.69990 R32 2.85208 0.00001 -0.00001 0.00001 -0.00000 2.85208 R33 2.71420 -0.00003 0.00004 -0.00003 0.00001 2.71421 R34 2.87261 0.00000 -0.00006 -0.00000 -0.00006 2.87255 R35 2.70256 0.00000 0.00006 0.00001 0.00007 2.70263 R36 2.08464 -0.00000 -0.00005 -0.00001 -0.00006 2.08458 R37 2.08693 -0.00000 0.00001 -0.00000 0.00001 2.08694 R38 2.08853 -0.00001 -0.00002 0.00000 -0.00002 2.08851 R39 2.09757 -0.00001 -0.00006 -0.00001 -0.00006 2.09751 R40 2.91359 0.00000 0.00002 -0.00001 0.00000 2.91359 R41 2.89603 0.00001 0.00005 0.00000 0.00005 2.89608 R42 2.07515 0.00000 0.00002 0.00000 0.00002 2.07517 R43 2.68776 -0.00001 -0.00002 0.00001 -0.00001 2.68775 R44 2.07151 -0.00000 -0.00001 -0.00000 -0.00001 2.07150 R45 2.08440 -0.00000 -0.00000 -0.00000 -0.00001 2.08439 R46 2.08256 -0.00000 -0.00000 -0.00000 -0.00000 2.08255 R47 2.08732 -0.00000 -0.00001 0.00001 -0.00000 2.08731 R48 2.08688 -0.00001 -0.00002 -0.00001 -0.00002 2.08686 R49 2.08069 -0.00000 -0.00000 0.00000 -0.00000 2.08069 R50 2.08522 -0.00000 0.00002 -0.00001 0.00001 2.08523 R51 2.08740 -0.00001 -0.00002 -0.00000 -0.00003 2.08737 R52 2.08193 -0.00001 0.00001 -0.00000 0.00001 2.08194 R53 2.08366 0.00000 -0.00006 0.00002 -0.00004 2.08362 R54 2.08477 -0.00000 -0.00001 -0.00000 -0.00001 2.08476 R55 2.08229 -0.00002 -0.00000 -0.00002 -0.00002 2.08227 R56 2.08725 -0.00000 -0.00003 0.00000 -0.00002 2.08723 R57 2.08069 -0.00000 -0.00000 0.00000 0.00000 2.08069 R58 2.08774 -0.00001 -0.00003 -0.00000 -0.00003 2.08771 R59 2.08050 -0.00001 -0.00001 -0.00002 -0.00003 2.08047 R60 2.08297 -0.00001 -0.00004 0.00000 -0.00003 2.08293 R61 2.08284 -0.00000 -0.00002 0.00000 -0.00002 2.08282 R62 2.08677 -0.00000 -0.00001 0.00000 -0.00001 2.08676 R63 2.08042 -0.00001 -0.00006 0.00001 -0.00006 2.08037 R64 2.08300 -0.00001 -0.00006 -0.00000 -0.00006 2.08294 R65 2.08071 -0.00002 -0.00000 -0.00001 -0.00001 2.08069 R66 2.08678 -0.00000 -0.00003 0.00001 -0.00002 2.08676 R67 2.08434 -0.00001 -0.00002 -0.00000 -0.00003 2.08431 R68 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 R69 2.08139 -0.00001 -0.00003 -0.00001 -0.00004 2.08135 R70 2.08055 -0.00001 -0.00005 -0.00001 -0.00005 2.08050 R71 2.08193 -0.00001 -0.00005 -0.00000 -0.00005 2.08188 R72 2.08182 -0.00001 -0.00004 -0.00000 -0.00004 2.08178 R73 2.08752 -0.00000 -0.00004 0.00000 -0.00003 2.08749 R74 2.08723 -0.00000 -0.00001 -0.00000 -0.00001 2.08722 R75 2.08490 -0.00002 -0.00003 -0.00002 -0.00005 2.08485 R76 2.07992 -0.00001 0.00000 -0.00001 -0.00001 2.07992 R77 2.08214 -0.00001 -0.00006 -0.00000 -0.00006 2.08208 A1 1.70190 0.00000 0.00003 0.00001 0.00004 1.70194 A2 2.72072 -0.00004 -0.00164 -0.00023 -0.00187 2.71885 A3 1.73528 -0.00001 -0.00043 0.00003 -0.00040 1.73489 A4 2.49518 0.00005 0.00145 0.00024 0.00168 2.49686 A5 2.62352 0.00000 -0.00020 0.00006 -0.00014 2.62339 A6 1.70778 0.00002 0.00075 -0.00003 0.00072 1.70850 A7 1.95132 -0.00003 -0.00056 -0.00005 -0.00061 1.95071 A8 1.70798 0.00002 -0.00025 0.00016 -0.00009 1.70788 A9 2.57682 -0.00003 0.00004 -0.00017 -0.00014 2.57668 A10 1.73147 0.00000 -0.00061 0.00012 -0.00050 1.73097 A11 2.64304 0.00002 0.00018 0.00014 0.00032 2.64336 A12 2.61605 0.00002 -0.00052 0.00021 -0.00032 2.61574 A13 1.88644 0.00000 -0.00000 -0.00003 -0.00004 1.88640 A14 1.78026 -0.00002 0.00055 -0.00018 0.00037 1.78063 A15 1.66864 0.00001 -0.00001 0.00010 0.00010 1.66873 A16 2.56379 -0.00000 -0.00055 -0.00017 -0.00071 2.56308 A17 2.65279 0.00001 0.00084 0.00008 0.00092 2.65371 A18 1.90902 -0.00001 -0.00051 -0.00019 -0.00070 1.90832 A19 1.99774 0.00001 0.00096 0.00010 0.00106 1.99880 A20 1.48748 -0.00000 0.00063 -0.00003 0.00060 1.48808 A21 1.43205 -0.00001 -0.00003 -0.00014 -0.00017 1.43188 A22 1.65641 -0.00000 0.00001 0.00001 0.00002 1.65643 A23 1.88670 -0.00001 -0.00059 -0.00011 -0.00070 1.88601 A24 2.53206 -0.00001 -0.00084 -0.00015 -0.00098 2.53107 A25 1.49700 -0.00000 0.00019 -0.00003 0.00017 1.49717 A26 2.83910 0.00001 0.00108 0.00015 0.00123 2.84033 A27 2.19109 0.00001 0.00125 0.00014 0.00139 2.19249 A28 1.63353 0.00000 0.00094 0.00008 0.00103 1.63456 A29 1.59958 0.00002 -0.00001 0.00008 0.00007 1.59964 A30 2.72743 0.00001 0.00064 0.00013 0.00077 2.72821 A31 2.06207 0.00001 0.00060 0.00013 0.00073 2.06280 A32 2.71130 -0.00003 -0.00082 -0.00024 -0.00105 2.71025 A33 1.59155 -0.00001 0.00021 -0.00001 0.00020 1.59176 A34 1.60078 -0.00002 -0.00039 -0.00019 -0.00057 1.60021 A35 2.04852 -0.00003 -0.00073 -0.00024 -0.00097 2.04755 A36 1.70469 -0.00001 -0.00003 -0.00004 -0.00008 1.70461 A37 1.94920 -0.00002 -0.00078 -0.00015 -0.00093 1.94827 A38 1.88310 0.00001 0.00072 0.00010 0.00083 1.88393 A39 2.50614 -0.00002 -0.00114 -0.00022 -0.00136 2.50478 A40 2.41728 0.00001 0.00107 0.00017 0.00124 2.41852 A41 1.19563 0.00001 -0.00003 0.00002 -0.00000 1.19563 A42 1.39273 0.00001 -0.00005 0.00006 0.00002 1.39275 A43 1.18672 0.00001 -0.00007 0.00004 -0.00003 1.18668 A44 1.20508 0.00001 -0.00006 0.00001 -0.00005 1.20503 A45 1.18607 0.00001 -0.00001 0.00004 0.00003 1.18610 A46 1.42269 0.00001 -0.00003 0.00003 -0.00000 1.42269 A47 1.43100 0.00000 -0.00006 0.00003 -0.00003 1.43098 A48 1.19462 -0.00000 -0.00005 0.00004 -0.00001 1.19462 A49 1.20844 0.00001 0.00001 0.00005 0.00005 1.20850 A50 1.76791 -0.00001 0.00083 -0.00017 0.00067 1.76857 A51 2.00791 -0.00004 -0.00005 -0.00020 -0.00025 2.00767 A52 1.95710 0.00001 -0.00072 -0.00013 -0.00086 1.95624 A53 1.93954 0.00002 -0.00013 -0.00002 -0.00016 1.93938 A54 1.91919 -0.00004 0.00002 -0.00016 -0.00014 1.91905 A55 1.92738 -0.00002 -0.00010 -0.00005 -0.00015 1.92723 A56 2.07461 0.00000 0.00044 -0.00000 0.00044 2.07506 A57 2.00827 0.00001 -0.00035 0.00002 -0.00033 2.00794 A58 1.91913 -0.00001 0.00019 -0.00005 0.00013 1.91927 A59 1.81688 -0.00001 -0.00014 -0.00001 -0.00015 1.81673 A60 1.82430 0.00001 -0.00017 0.00004 -0.00013 1.82417 A61 1.79158 0.00000 -0.00002 0.00001 -0.00001 1.79156 A62 2.05921 -0.00003 0.00058 -0.00029 0.00028 2.05949 A63 1.94651 0.00001 -0.00025 0.00005 -0.00020 1.94631 A64 2.04099 0.00001 -0.00034 0.00016 -0.00018 2.04081 A65 1.78590 0.00001 0.00017 -0.00001 0.00015 1.78605 A66 1.78714 0.00001 -0.00022 0.00004 -0.00018 1.78697 A67 1.81059 -0.00001 0.00008 0.00007 0.00015 1.81075 A68 2.21444 0.00000 -0.00017 0.00004 -0.00013 2.21431 A69 2.07616 -0.00001 -0.00009 0.00005 -0.00004 2.07612 A70 2.06908 0.00002 0.00005 -0.00004 0.00001 2.06909 A71 2.13496 -0.00001 0.00004 -0.00001 0.00003 2.13499 A72 2.22798 0.00001 -0.00014 0.00007 -0.00007 2.22792 A73 2.08910 0.00001 -0.00012 0.00004 -0.00007 2.08902 A74 2.09456 0.00000 0.00005 -0.00001 0.00003 2.09459 A75 2.09901 -0.00001 0.00007 -0.00003 0.00004 2.09905 A76 2.27837 0.00000 -0.00002 0.00004 0.00002 2.27839 A77 2.12695 -0.00001 -0.00022 -0.00011 -0.00033 2.12662 A78 2.04444 0.00001 0.00000 0.00003 0.00003 2.04447 A79 2.11126 0.00000 0.00021 0.00008 0.00029 2.11155 A80 2.26622 0.00001 0.00005 0.00002 0.00007 2.26629 A81 2.14748 0.00000 -0.00000 -0.00007 -0.00007 2.14740 A82 2.06120 -0.00001 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1.91758 A119 1.90484 0.00000 0.00001 0.00003 0.00004 1.90488 A120 1.89932 0.00001 0.00009 -0.00001 0.00008 1.89940 A121 1.89204 0.00001 0.00009 -0.00002 0.00007 1.89212 A122 1.90649 -0.00001 -0.00013 0.00001 -0.00012 1.90637 A123 1.92011 0.00001 -0.00013 0.00005 -0.00009 1.92003 A124 1.94190 -0.00001 -0.00001 0.00001 -0.00000 1.94190 A125 1.87883 0.00000 0.00004 -0.00001 0.00003 1.87887 A126 1.90458 0.00001 0.00011 -0.00003 0.00008 1.90466 A127 1.91075 0.00000 0.00013 -0.00003 0.00010 1.91085 A128 1.91692 -0.00001 -0.00022 0.00001 -0.00021 1.91671 A129 1.92524 -0.00001 -0.00003 0.00001 -0.00003 1.92522 A130 1.92707 -0.00001 -0.00001 0.00003 0.00001 1.92708 A131 1.90315 0.00001 0.00008 -0.00002 0.00006 1.90321 A132 1.88806 0.00000 0.00003 -0.00001 0.00001 1.88807 A133 1.90281 0.00001 0.00017 -0.00001 0.00015 1.90296 A134 1.91229 -0.00000 0.00017 -0.00000 0.00017 1.91246 A135 1.91274 -0.00001 0.00007 -0.00003 0.00004 1.91279 A136 1.94029 -0.00001 -0.00046 0.00003 -0.00043 1.93986 A137 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0.08990 -0.00001 -0.00017 -0.00012 -0.00029 0.08961 D255 -3.02563 -0.00001 -0.00001 -0.00013 -0.00014 -3.02577 D256 3.07231 -0.00000 -0.00016 -0.00009 -0.00026 3.07206 D257 -0.04321 -0.00000 -0.00000 -0.00010 -0.00011 -0.04332 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.014800 0.001800 NO RMS Displacement 0.002989 0.001200 NO Predicted change in Energy=-5.903988D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C19H41P2Pd2RuS3(1+) Framework group C1[X(C19H41P2Pd2RuS3)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 46 0 -0.442724 1.496128 -0.040438 2 46 0 1.705206 -0.186490 0.136819 3 44 0 -0.866788 -1.268985 0.033213 4 16 0 -1.829557 0.368464 1.413056 5 16 0 0.790544 -1.711343 1.600505 6 16 0 1.436972 1.554251 -1.385219 7 15 0 -1.510267 3.491812 -0.003221 8 15 0 3.974490 -0.414338 0.203171 9 6 0 -0.760135 -3.172383 -1.050531 10 1 0 -0.127583 -4.032236 -0.807310 11 6 0 -2.041326 -3.055432 -0.423579 12 1 0 -2.376610 -3.829254 0.270919 13 6 0 -0.235410 -2.162211 -1.901533 14 6 0 -2.857557 -1.909872 -0.674014 15 6 0 1.132790 -2.279940 -2.527644 16 1 0 1.528221 -1.283108 -2.786137 17 1 0 1.084858 -2.887460 -3.448641 18 1 0 1.845666 -2.766152 -1.837100 19 6 0 -4.225771 -1.712934 -0.041663 20 1 0 -4.340603 -0.620539 0.117982 21 6 0 -2.349869 -0.899702 -1.549910 22 1 0 -2.922437 0.029752 -1.668998 23 6 0 -1.045829 -0.994807 -2.109702 24 1 0 -0.637787 -0.158540 -2.689177 25 6 0 -5.294369 -2.179780 -1.050286 26 1 0 -5.210269 -1.643376 -2.010407 27 1 0 -6.304488 -2.011598 -0.643024 28 1 0 -5.181185 -3.260320 -1.249466 29 6 0 -4.393527 -2.428325 1.303233 30 1 0 -4.440860 -3.523026 1.165714 31 1 0 -5.339385 -2.120649 1.775468 32 1 0 -3.563791 -2.195214 1.992297 33 6 0 4.659268 -1.975805 0.847597 34 1 0 5.762100 -1.969608 0.785579 35 1 0 4.357284 -2.115398 1.897879 36 1 0 4.274532 -2.824966 0.258838 37 6 0 4.704576 -0.328321 -1.466211 38 1 0 4.266961 -1.121811 -2.095444 39 1 0 4.463496 0.639909 -1.933733 40 1 0 5.800932 -0.457619 -1.431061 41 6 0 4.902566 0.838436 1.146850 42 1 0 4.630074 0.780952 2.212103 43 1 0 5.989357 0.669232 1.043090 44 1 0 4.660422 1.849424 0.784450 45 6 0 -0.693290 4.940133 -0.743491 46 1 0 0.222626 5.176765 -0.177772 47 1 0 -0.406775 4.711740 -1.782984 48 1 0 -1.358483 5.821499 -0.732729 49 6 0 1.479302 -3.374111 1.371927 50 1 0 2.301363 -3.521353 2.089201 51 1 0 0.691742 -4.115334 1.584718 52 1 0 1.855844 -3.523286 0.348069 53 6 0 -2.016211 4.064871 1.649825 54 1 0 -2.541963 5.033975 1.587997 55 1 0 -2.694618 3.314986 2.090258 56 1 0 -1.139323 4.170340 2.308001 57 6 0 -0.980025 0.635641 2.996783 58 1 0 -1.158881 -0.229998 3.653873 59 1 0 0.103487 0.764368 2.850070 60 1 0 -1.404585 1.540254 3.460605 61 6 0 -3.100341 3.363671 -0.885244 62 1 0 -2.928865 3.115383 -1.944743 63 1 0 -3.688099 2.549071 -0.425657 64 1 0 -3.673984 4.305421 -0.822166 65 6 0 2.485371 2.966191 -0.925230 66 1 0 3.525305 2.762341 -1.232078 67 1 0 2.449379 3.151181 0.159161 68 1 0 2.139446 3.860261 -1.468294 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1374305 0.1089697 0.0762139 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1278 symmetry adapted cartesian basis functions of A symmetry. There are 1140 symmetry adapted basis functions of A symmetry. 1140 basis functions, 1858 primitive gaussians, 1278 cartesian basis functions 142 alpha electrons 142 beta electrons nuclear repulsion energy 5038.9918595561 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 115440 NPrTT= 339833 LenC2= 94827 LenP2D= 190992. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1140 RedAO= T EigKep= 6.03D-06 NBF= 1140 NBsUse= 1140 1.00D-06 EigRej= -1.00D+00 NBFU= 1140 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "nbo.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000030 -0.000007 0.000979 Ang= -0.11 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RMN15L) = -2974.96248494 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0841 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 115440 NPrTT= 339833 LenC2= 94827 LenP2D= 190992. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 46 0.000054536 -0.000028480 -0.000050244 2 46 -0.000145096 -0.000063854 -0.000006883 3 44 -0.000000934 -0.000033176 -0.000055702 4 16 -0.000057693 0.000047290 -0.000058628 5 16 0.000027969 -0.000045589 0.000041239 6 16 0.000012970 -0.000024858 0.000032924 7 15 0.000003278 0.000005938 0.000013354 8 15 0.000027475 0.000078343 -0.000012463 9 6 0.000004394 -0.000007335 0.000024034 10 1 -0.000000956 0.000007996 -0.000014910 11 6 0.000029454 -0.000016998 0.000001448 12 1 -0.000009640 0.000000572 -0.000006470 13 6 -0.000032445 0.000100149 -0.000009059 14 6 0.000034855 0.000004489 0.000011237 15 6 0.000006767 -0.000019515 0.000002865 16 1 0.000001099 0.000002003 -0.000005059 17 1 0.000001129 -0.000007719 0.000005885 18 1 -0.000001007 0.000012719 -0.000001765 19 6 0.000017205 -0.000023622 0.000009791 20 1 -0.000002833 -0.000003856 -0.000000988 21 6 0.000013159 0.000010915 0.000031070 22 1 0.000002264 0.000000099 0.000002993 23 6 0.000014144 0.000007976 0.000040609 24 1 -0.000006332 0.000000440 -0.000010730 25 6 -0.000007714 0.000007592 -0.000000828 26 1 -0.000001559 -0.000002431 0.000001371 27 1 0.000000276 -0.000003220 -0.000001661 28 1 0.000004855 -0.000001334 0.000002955 29 6 -0.000005393 0.000005187 0.000010087 30 1 -0.000001924 0.000002840 0.000000570 31 1 -0.000000508 -0.000002576 -0.000001340 32 1 -0.000001607 -0.000003959 -0.000000716 33 6 -0.000009690 0.000016027 0.000005965 34 1 0.000000680 -0.000014504 0.000000843 35 1 -0.000000257 0.000001817 -0.000006808 36 1 -0.000008559 -0.000001432 -0.000010370 37 6 -0.000011901 0.000006345 0.000009572 38 1 -0.000000247 0.000000966 -0.000003721 39 1 0.000011999 -0.000015980 -0.000001584 40 1 0.000004509 0.000001618 -0.000005869 41 6 -0.000004270 -0.000008748 -0.000012424 42 1 0.000001751 0.000003187 0.000000422 43 1 0.000000562 0.000002138 0.000000823 44 1 0.000004016 -0.000001621 0.000004852 45 6 0.000001397 -0.000009217 0.000012432 46 1 -0.000003255 0.000003065 0.000000543 47 1 0.000000068 -0.000002618 -0.000001071 48 1 0.000004502 0.000006252 -0.000003162 49 6 0.000005890 0.000014241 -0.000028422 50 1 -0.000000092 -0.000011116 0.000003390 51 1 0.000002373 -0.000007663 0.000006256 52 1 0.000004531 0.000004070 0.000010411 53 6 0.000008257 -0.000013973 -0.000003619 54 1 -0.000001942 0.000003404 0.000001467 55 1 -0.000000474 0.000001938 0.000005146 56 1 -0.000003634 0.000002934 0.000001104 57 6 0.000028283 -0.000001205 0.000003129 58 1 -0.000001313 0.000000740 -0.000002061 59 1 -0.000000311 0.000001917 -0.000011868 60 1 -0.000001473 0.000002274 0.000003890 61 6 0.000011280 0.000003360 0.000006311 62 1 -0.000001508 -0.000000314 0.000002577 63 1 -0.000000897 -0.000000727 0.000004871 64 1 -0.000007285 -0.000003577 -0.000000681 65 6 0.000002495 0.000000903 0.000014010 66 1 -0.000010116 0.000010627 -0.000000369 67 1 -0.000003780 -0.000002027 0.000000890 68 1 -0.000001779 0.000000877 -0.000001862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145096 RMS 0.000020326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058654 RMS 0.000010063 Search for a local minimum. Step number 16 out of a maximum of 408 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -2.21D-07 DEPred=-5.90D-07 R= 3.75D-01 Trust test= 3.75D-01 RLast= 1.61D-02 DXMaxT set to 8.54D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00134 0.00225 0.00229 0.00230 0.00230 Eigenvalues --- 0.00230 0.00231 0.00235 0.00236 0.00242 Eigenvalues --- 0.00266 0.00293 0.00404 0.00432 0.00449 Eigenvalues --- 0.00535 0.00588 0.00857 0.01241 0.01320 Eigenvalues --- 0.01755 0.01888 0.01983 0.02170 0.02264 Eigenvalues --- 0.02486 0.02538 0.02645 0.02794 0.02846 Eigenvalues --- 0.03050 0.03141 0.03159 0.03226 0.03321 Eigenvalues --- 0.03508 0.03554 0.03721 0.03862 0.03972 Eigenvalues --- 0.04007 0.04156 0.04287 0.04458 0.04699 Eigenvalues --- 0.04797 0.05065 0.05105 0.05353 0.05400 Eigenvalues --- 0.05414 0.05446 0.05467 0.05485 0.05542 Eigenvalues --- 0.05555 0.05581 0.05584 0.05589 0.05622 Eigenvalues --- 0.05682 0.05706 0.05721 0.05725 0.05745 Eigenvalues --- 0.05768 0.05801 0.06051 0.06701 0.07011 Eigenvalues --- 0.07018 0.07084 0.07117 0.07378 0.07396 Eigenvalues --- 0.07409 0.07636 0.08814 0.08894 0.09248 Eigenvalues --- 0.09578 0.10068 0.10424 0.11136 0.11389 Eigenvalues --- 0.12214 0.12572 0.12953 0.13241 0.13396 Eigenvalues --- 0.13491 0.13850 0.14052 0.14297 0.14564 Eigenvalues --- 0.15607 0.15761 0.15905 0.15966 0.15983 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16007 0.16010 Eigenvalues --- 0.16027 0.16045 0.16075 0.16106 0.16202 Eigenvalues --- 0.16302 0.16376 0.16489 0.17004 0.17263 Eigenvalues --- 0.18865 0.19163 0.19392 0.19485 0.19787 Eigenvalues --- 0.20358 0.20405 0.20433 0.20513 0.20563 Eigenvalues --- 0.21122 0.23480 0.26424 0.27189 0.27996 Eigenvalues --- 0.28232 0.28619 0.30211 0.31007 0.31624 Eigenvalues --- 0.32351 0.32785 0.32832 0.32875 0.32914 Eigenvalues --- 0.32935 0.33008 0.33050 0.33055 0.33057 Eigenvalues --- 0.33064 0.33071 0.33085 0.33099 0.33119 Eigenvalues --- 0.33180 0.33206 0.33212 0.33226 0.33277 Eigenvalues --- 0.33290 0.33318 0.33340 0.33356 0.33371 Eigenvalues --- 0.33381 0.33425 0.33429 0.33457 0.33479 Eigenvalues --- 0.33486 0.33516 0.33543 0.33549 0.33569 Eigenvalues --- 0.33625 0.33654 0.33712 0.34063 0.34226 Eigenvalues --- 0.34339 0.34673 0.35006 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-7.89558330D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.01854 -0.94828 -0.52616 0.48690 -0.03100 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00247138 RMS(Int)= 0.00000118 Iteration 2 RMS(Cart)= 0.00000280 RMS(Int)= 0.00000060 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.16702 -0.00004 0.00064 -0.00033 0.00031 5.16733 R2 5.28823 0.00000 0.00007 -0.00015 -0.00008 5.28815 R3 4.35358 -0.00002 -0.00023 0.00000 -0.00023 4.35336 R4 4.36894 -0.00004 0.00061 -0.00029 0.00032 4.36926 R5 4.27754 -0.00001 -0.00027 0.00012 -0.00015 4.27739 R6 5.27693 -0.00006 0.00006 -0.00028 -0.00022 5.27671 R7 4.35218 0.00001 0.00019 -0.00006 0.00013 4.35231 R8 4.39894 -0.00003 0.00058 -0.00029 0.00029 4.39922 R9 4.31171 0.00001 -0.00006 0.00002 -0.00004 4.31167 R10 4.43669 0.00002 0.00053 -0.00011 0.00043 4.43711 R11 4.39085 0.00003 0.00032 0.00002 0.00034 4.39119 R12 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-3.08895 0.00001 -0.00014 -0.00005 -0.00019 -3.08915 D112 -2.43840 0.00000 -0.00015 -0.00003 -0.00018 -2.43858 D113 -0.51199 -0.00001 -0.00092 -0.00018 -0.00110 -0.51309 D114 -1.30275 0.00000 -0.00066 -0.00006 -0.00072 -1.30347 D115 0.39472 -0.00001 -0.00091 -0.00013 -0.00105 0.39368 D116 -3.13509 0.00000 -0.00002 -0.00001 -0.00003 -3.13512 D117 2.48676 0.00000 -0.00001 -0.00000 -0.00001 2.48675 D118 -2.48344 0.00001 -0.00007 0.00002 -0.00005 -2.48349 D119 0.38354 -0.00001 -0.00096 -0.00017 -0.00113 0.38241 D120 -0.62072 -0.00000 -0.00090 -0.00011 -0.00101 -0.62173 D121 1.07988 -0.00000 -0.00062 -0.00010 -0.00072 1.07916 D122 -1.17803 -0.00001 -0.00080 -0.00012 -0.00092 -1.17895 D123 -2.50593 0.00000 -0.00001 -0.00003 -0.00003 -2.50596 D124 3.12924 0.00000 -0.00001 -0.00001 -0.00002 3.12923 D125 2.47930 0.00000 -0.00001 -0.00001 -0.00002 2.47928 D126 -2.60156 0.00001 0.00037 0.00041 0.00077 -2.60079 D127 -0.49466 0.00001 0.00026 0.00043 0.00069 -0.49397 D128 1.60860 0.00000 0.00029 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-0.00030 0.00021 3.05700 D147 1.13698 0.00000 0.00042 -0.00037 0.00005 1.13703 D148 -3.07626 -0.00000 0.00065 -0.00041 0.00023 -3.07603 D149 -0.96492 -0.00000 0.00043 -0.00036 0.00007 -0.96485 D150 3.01060 0.00000 0.00036 -0.00037 -0.00002 3.01058 D151 -1.20264 -0.00000 0.00058 -0.00042 0.00016 -1.20248 D152 0.90870 -0.00000 0.00036 -0.00037 -0.00000 0.90869 D153 -3.12708 -0.00000 0.00033 -0.00033 0.00000 -3.12708 D154 -1.03543 -0.00000 0.00038 -0.00035 0.00003 -1.03539 D155 1.03923 0.00000 0.00040 -0.00033 0.00007 1.03930 D156 0.85493 0.00001 0.00006 -0.00019 -0.00013 0.85480 D157 2.94658 0.00001 0.00012 -0.00022 -0.00010 2.94648 D158 -1.26194 0.00001 0.00014 -0.00020 -0.00007 -1.26201 D159 -1.04287 -0.00000 0.00015 -0.00020 -0.00005 -1.04292 D160 1.04878 -0.00000 0.00020 -0.00022 -0.00002 1.04876 D161 3.12344 -0.00000 0.00022 -0.00020 0.00002 3.12345 D162 -1.09262 0.00001 -0.00014 0.00009 -0.00005 -1.09266 D163 0.97612 0.00000 -0.00016 0.00009 -0.00007 0.97605 D164 3.07299 0.00000 -0.00026 0.00012 -0.00014 3.07285 D165 1.15342 -0.00000 0.00028 0.00002 0.00030 1.15372 D166 -3.06103 -0.00000 0.00026 0.00002 0.00028 -3.06075 D167 -0.96416 -0.00000 0.00016 0.00005 0.00021 -0.96395 D168 3.04558 0.00000 0.00012 0.00003 0.00015 3.04573 D169 -1.16887 -0.00000 0.00010 0.00003 0.00013 -1.16874 D170 0.92799 -0.00000 0.00000 0.00006 0.00006 0.92805 D171 3.10114 -0.00001 0.00068 -0.00020 0.00048 3.10163 D172 -1.07710 0.00000 0.00064 -0.00014 0.00050 -1.07660 D173 1.00490 -0.00001 0.00059 -0.00017 0.00042 1.00532 D174 0.95819 -0.00000 0.00079 -0.00014 0.00064 0.95883 D175 3.06313 0.00000 0.00074 -0.00009 0.00066 3.06379 D176 -1.13805 -0.00001 0.00069 -0.00012 0.00057 -1.13747 D177 -0.91423 0.00000 0.00061 -0.00016 0.00045 -0.91378 D178 1.19071 0.00001 0.00057 -0.00011 0.00047 1.19117 D179 -3.01047 0.00000 0.00052 -0.00014 0.00038 -3.01009 D180 -1.01957 0.00002 0.00011 0.00035 0.00046 -1.01911 D181 1.03912 0.00002 0.00006 0.00036 0.00042 1.03954 D182 -3.12337 0.00002 0.00014 0.00035 0.00049 -3.12288 D183 1.19818 -0.00002 0.00008 0.00014 0.00022 1.19840 D184 -3.02632 -0.00001 0.00003 0.00015 0.00017 -3.02615 D185 -0.90563 -0.00001 0.00010 0.00014 0.00024 -0.90538 D186 3.05227 -0.00000 0.00006 0.00018 0.00023 3.05251 D187 -1.17222 -0.00000 0.00001 0.00018 0.00019 -1.17203 D188 0.94847 -0.00000 0.00009 0.00017 0.00026 0.94873 D189 1.11878 -0.00001 0.00062 -0.00023 0.00039 1.11917 D190 -3.06628 -0.00001 0.00056 -0.00026 0.00030 -3.06598 D191 -0.96178 -0.00001 0.00072 -0.00027 0.00045 -0.96134 D192 -1.16049 0.00001 0.00071 -0.00009 0.00062 -1.15987 D193 0.93763 0.00001 0.00065 -0.00012 0.00054 0.93816 D194 3.04212 0.00001 0.00081 -0.00013 0.00068 3.04281 D195 -3.01390 0.00000 0.00058 -0.00006 0.00051 -3.01338 D196 -0.91578 0.00000 0.00052 -0.00009 0.00043 -0.91535 D197 1.18872 0.00000 0.00068 -0.00011 0.00058 1.18930 D198 -0.01890 0.00000 -0.00014 0.00010 -0.00004 -0.01894 D199 3.08811 0.00000 -0.00025 0.00010 -0.00015 3.08796 D200 -3.07619 -0.00000 -0.00016 0.00009 -0.00007 -3.07625 D201 0.03082 -0.00000 -0.00026 0.00009 -0.00017 0.03065 D202 0.05479 -0.00000 0.00009 -0.00005 0.00004 0.05483 D203 -3.05185 -0.00000 0.00026 -0.00019 0.00007 -3.05178 D204 3.11240 0.00000 0.00011 -0.00004 0.00007 3.11247 D205 0.00576 0.00000 0.00028 -0.00017 0.00010 0.00586 D206 -3.13762 0.00000 -0.00001 -0.00000 -0.00001 -3.13764 D207 -0.00834 0.00000 -0.00006 0.00006 0.00000 -0.00834 D208 -0.03082 0.00000 -0.00012 0.00000 -0.00012 -0.03094 D209 3.09847 0.00000 -0.00017 0.00006 -0.00010 3.09836 D210 -1.15713 -0.00001 0.00039 -0.00052 -0.00013 -1.15726 D211 3.02950 -0.00001 0.00037 -0.00058 -0.00022 3.02929 D212 0.94070 -0.00001 0.00052 -0.00058 -0.00006 0.94064 D213 -2.73182 -0.00000 0.00078 -0.00060 0.00018 -2.73164 D214 1.45482 -0.00001 0.00075 -0.00066 0.00010 1.45491 D215 -0.63399 -0.00000 0.00091 -0.00065 0.00025 -0.63374 D216 0.37350 -0.00000 0.00059 -0.00046 0.00014 0.37363 D217 -1.72306 -0.00000 0.00057 -0.00052 0.00005 -1.72300 D218 2.47132 -0.00000 0.00072 -0.00051 0.00021 2.47154 D219 -0.06510 0.00000 0.00003 0.00011 0.00014 -0.06496 D220 3.05047 0.00000 -0.00008 0.00013 0.00005 3.05052 D221 3.11112 0.00000 0.00021 -0.00002 0.00019 3.11131 D222 -0.05649 0.00000 0.00010 -0.00001 0.00010 -0.05639 D223 0.96735 -0.00000 0.00098 0.00014 0.00112 0.96846 D224 3.00210 -0.00000 0.00107 0.00013 0.00120 3.00330 D225 -1.12143 -0.00000 0.00100 0.00012 0.00112 -1.12031 D226 2.55490 0.00001 0.00102 0.00015 0.00117 2.55607 D227 -1.69353 0.00001 0.00111 0.00015 0.00125 -1.69228 D228 0.46612 0.00000 0.00103 0.00013 0.00117 0.46729 D229 -0.57429 0.00000 0.00106 0.00009 0.00115 -0.57314 D230 1.46046 0.00000 0.00115 0.00009 0.00124 1.46170 D231 -2.66307 0.00000 0.00108 0.00008 0.00115 -2.66192 D232 -3.03459 -0.00000 0.00026 -0.00005 0.00021 -3.03438 D233 -0.05084 -0.00000 0.00035 -0.00012 0.00023 -0.05061 D234 0.09522 0.00000 0.00022 0.00001 0.00022 0.09544 D235 3.07897 -0.00000 0.00031 -0.00006 0.00025 3.07921 D236 -0.99166 0.00001 -0.00005 0.00006 0.00001 -0.99165 D237 -3.09923 0.00000 -0.00007 0.00004 -0.00003 -3.09926 D238 1.10441 0.00001 -0.00007 0.00005 -0.00001 1.10439 D239 1.01581 0.00000 0.00003 0.00005 0.00008 1.01589 D240 -1.09176 -0.00000 0.00001 0.00003 0.00005 -1.09171 D241 3.11188 0.00000 0.00002 0.00004 0.00006 3.11194 D242 3.10208 -0.00001 -0.00002 0.00007 0.00005 3.10213 D243 0.99451 -0.00001 -0.00004 0.00006 0.00002 0.99453 D244 -1.08504 -0.00001 -0.00004 0.00007 0.00003 -1.08501 D245 -1.22946 -0.00000 -0.00009 0.00007 -0.00002 -1.22947 D246 2.99020 0.00000 -0.00010 0.00009 -0.00000 2.99019 D247 0.88720 0.00000 -0.00007 0.00007 0.00000 0.88720 D248 2.98974 -0.00000 -0.00015 0.00007 -0.00008 2.98967 D249 0.92621 -0.00000 -0.00016 0.00009 -0.00006 0.92614 D250 -1.17679 -0.00000 -0.00013 0.00007 -0.00006 -1.17685 D251 0.90441 -0.00000 -0.00018 0.00006 -0.00012 0.90430 D252 -1.15912 0.00000 -0.00019 0.00008 -0.00010 -1.15922 D253 3.02107 0.00000 -0.00016 0.00006 -0.00010 3.02097 D254 0.08961 -0.00000 -0.00035 0.00003 -0.00031 0.08930 D255 -3.02577 -0.00000 -0.00024 0.00002 -0.00022 -3.02599 D256 3.07206 -0.00000 -0.00025 -0.00004 -0.00029 3.07177 D257 -0.04332 -0.00000 -0.00014 -0.00005 -0.00020 -0.04352 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.013549 0.001800 NO RMS Displacement 0.002471 0.001200 NO Predicted change in Energy=-3.735750D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C19H41P2Pd2RuS3(1+) Framework group C1[X(C19H41P2Pd2RuS3)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 46 0 -0.440526 1.496915 -0.041306 2 46 0 1.704410 -0.189697 0.136822 3 44 0 -0.869445 -1.267399 0.032591 4 16 0 -1.829735 0.372190 1.412006 5 16 0 0.786810 -1.713032 1.600360 6 16 0 1.439510 1.551011 -1.386070 7 15 0 -1.501614 3.495921 -0.002753 8 15 0 3.973313 -0.420705 0.204438 9 6 0 -0.764869 -3.170351 -1.052048 10 1 0 -0.132731 -4.030722 -0.809657 11 6 0 -2.045554 -3.052815 -0.424201 12 1 0 -2.380941 -3.826743 0.270143 13 6 0 -0.240011 -2.160195 -1.902951 14 6 0 -2.861068 -1.906540 -0.673422 15 6 0 1.127745 -2.279134 -2.529828 16 1 0 1.524309 -1.282724 -2.788137 17 1 0 1.078630 -2.886254 -3.451028 18 1 0 1.840253 -2.766532 -1.839748 19 6 0 -4.228687 -1.709168 -0.039982 20 1 0 -4.343288 -0.616731 0.119359 21 6 0 -2.353134 -0.896240 -1.549086 22 1 0 -2.924988 0.033800 -1.667098 23 6 0 -1.049642 -0.992072 -2.110037 24 1 0 -0.641423 -0.155859 -2.689462 25 6 0 -5.298146 -2.176396 -1.047525 26 1 0 -5.214799 -1.640462 -2.007969 27 1 0 -6.307927 -2.007983 -0.639529 28 1 0 -5.185137 -3.257039 -1.246256 29 6 0 -4.395412 -2.424013 1.305361 30 1 0 -4.443044 -3.518758 1.168357 31 1 0 -5.340829 -2.115984 1.778245 32 1 0 -3.565052 -2.190740 1.993621 33 6 0 4.655217 -1.982744 0.850457 34 1 0 5.758107 -1.978257 0.789549 35 1 0 4.351917 -2.121139 1.900516 36 1 0 4.269759 -2.831680 0.261857 37 6 0 4.704180 -0.337200 -1.464707 38 1 0 4.265272 -1.130365 -2.093450 39 1 0 4.465044 0.631096 -1.933046 40 1 0 5.800276 -0.468510 -1.429062 41 6 0 4.902871 0.831229 1.147738 42 1 0 4.630026 0.774413 2.212937 43 1 0 5.989438 0.660485 1.044278 44 1 0 4.662120 1.842406 0.784986 45 6 0 -0.680208 4.942477 -0.741504 46 1 0 0.236411 5.175843 -0.175595 47 1 0 -0.394500 4.714351 -1.781272 48 1 0 -1.342898 5.825711 -0.729744 49 6 0 1.473156 -3.376715 1.370816 50 1 0 2.294282 -3.525884 2.088736 51 1 0 0.684203 -4.116864 1.582094 52 1 0 1.850446 -3.525250 0.347154 53 6 0 -2.005870 4.069067 1.650754 54 1 0 -2.528500 5.039899 1.589629 55 1 0 -2.686678 3.320959 2.090471 56 1 0 -1.128678 4.171181 2.309051 57 6 0 -0.979993 0.637318 2.996015 58 1 0 -1.160310 -0.228464 3.652489 59 1 0 0.103691 0.764419 2.849305 60 1 0 -1.403193 1.542327 3.460270 61 6 0 -3.092011 3.373592 -0.884981 62 1 0 -2.921291 3.125577 -1.944649 63 1 0 -3.682327 2.560512 -0.426011 64 1 0 -3.662631 4.317121 -0.821117 65 6 0 2.490254 2.961229 -0.925978 66 1 0 3.530075 2.755039 -1.231556 67 1 0 2.453363 3.146884 0.158268 68 1 0 2.146686 3.855583 -1.470024 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1373683 0.1089977 0.0762123 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1278 symmetry adapted cartesian basis functions of A symmetry. There are 1140 symmetry adapted basis functions of A symmetry. 1140 basis functions, 1858 primitive gaussians, 1278 cartesian basis functions 142 alpha electrons 142 beta electrons nuclear repulsion energy 5038.9305072139 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 115440 NPrTT= 339833 LenC2= 94821 LenP2D= 190977. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1140 RedAO= T EigKep= 6.04D-06 NBF= 1140 NBsUse= 1140 1.00D-06 EigRej= -1.00D+00 NBFU= 1140 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "nbo.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000025 -0.000007 0.000876 Ang= -0.10 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RMN15L) = -2974.96248508 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.0840 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 115440 NPrTT= 339833 LenC2= 94821 LenP2D= 190977. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 46 0.000114731 -0.000033291 -0.000070430 2 46 -0.000151847 -0.000048101 -0.000016999 3 44 -0.000002956 0.000003593 0.000003872 4 16 -0.000037804 0.000009958 -0.000055612 5 16 0.000026957 -0.000023934 0.000008539 6 16 0.000002475 -0.000022266 0.000068225 7 15 -0.000016625 -0.000015548 0.000012824 8 15 0.000001944 0.000070582 -0.000010151 9 6 -0.000003200 -0.000011331 0.000019259 10 1 -0.000000170 0.000000358 -0.000021684 11 6 0.000025429 -0.000024609 0.000007059 12 1 -0.000008025 0.000003243 -0.000005173 13 6 0.000006923 0.000072084 -0.000001004 14 6 0.000031964 -0.000002952 0.000010432 15 6 -0.000006904 -0.000015584 -0.000007159 16 1 0.000000489 0.000004960 -0.000002651 17 1 0.000001484 -0.000007338 0.000004721 18 1 0.000003728 0.000009572 0.000002424 19 6 0.000004732 -0.000018877 0.000013753 20 1 -0.000002440 -0.000001104 -0.000002304 21 6 -0.000013468 0.000021074 0.000012240 22 1 0.000001362 -0.000002534 -0.000000811 23 6 0.000009743 0.000015919 0.000028466 24 1 -0.000004571 0.000002326 -0.000007635 25 6 -0.000004056 0.000009430 0.000003837 26 1 -0.000000713 -0.000001418 -0.000000017 27 1 -0.000000968 -0.000003161 -0.000000852 28 1 0.000002436 -0.000003127 0.000000436 29 6 -0.000001940 0.000010350 0.000001331 30 1 -0.000001994 -0.000001055 0.000001047 31 1 -0.000001537 -0.000002558 -0.000000109 32 1 -0.000000258 -0.000004520 -0.000000045 33 6 -0.000014502 0.000015366 0.000003484 34 1 0.000006081 -0.000013718 0.000000345 35 1 0.000003304 -0.000005722 -0.000002342 36 1 -0.000001255 -0.000004057 -0.000006518 37 6 -0.000008649 -0.000000409 0.000015751 38 1 0.000002012 0.000002082 -0.000009024 39 1 0.000010369 -0.000006641 -0.000006432 40 1 0.000007116 0.000003089 -0.000009800 41 6 -0.000014032 -0.000012245 -0.000011568 42 1 0.000005929 0.000005676 0.000003274 43 1 0.000006702 0.000005595 0.000002851 44 1 0.000010517 0.000001695 0.000005903 45 6 -0.000007742 -0.000012444 0.000002996 46 1 -0.000000512 0.000008031 0.000002951 47 1 0.000002915 -0.000000047 -0.000002869 48 1 0.000009781 0.000013449 -0.000004625 49 6 -0.000014338 0.000046450 -0.000011801 50 1 0.000008157 -0.000020448 0.000006709 51 1 0.000004486 -0.000022287 0.000006444 52 1 0.000005563 -0.000008284 -0.000002321 53 6 0.000013441 -0.000009153 -0.000008435 54 1 -0.000005682 0.000004528 0.000010183 55 1 -0.000005580 0.000001444 0.000007775 56 1 -0.000003893 0.000002221 0.000005392 57 6 0.000003727 -0.000002545 -0.000032347 58 1 0.000006055 0.000001713 0.000013988 59 1 0.000014131 -0.000000486 0.000000957 60 1 -0.000000533 0.000003849 0.000013099 61 6 0.000010362 0.000007307 0.000017142 62 1 -0.000004235 0.000000790 -0.000002713 63 1 -0.000007282 -0.000000522 -0.000000693 64 1 -0.000010175 -0.000001803 -0.000004203 65 6 -0.000016552 -0.000030316 0.000002617 66 1 0.000002545 0.000016729 -0.000004051 67 1 0.000003567 0.000010661 0.000004596 68 1 0.000003278 0.000010312 -0.000002542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151847 RMS 0.000020472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053746 RMS 0.000008964 Search for a local minimum. Step number 17 out of a maximum of 408 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -1.45D-07 DEPred=-3.74D-07 R= 3.89D-01 Trust test= 3.89D-01 RLast= 1.29D-02 DXMaxT set to 8.54D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00122 0.00225 0.00229 0.00230 0.00230 Eigenvalues --- 0.00231 0.00231 0.00235 0.00237 0.00242 Eigenvalues --- 0.00263 0.00294 0.00370 0.00433 0.00450 Eigenvalues --- 0.00499 0.00598 0.00765 0.01224 0.01255 Eigenvalues --- 0.01727 0.01886 0.01977 0.02216 0.02278 Eigenvalues --- 0.02517 0.02523 0.02641 0.02755 0.02850 Eigenvalues --- 0.03004 0.03143 0.03159 0.03218 0.03311 Eigenvalues --- 0.03510 0.03557 0.03692 0.03909 0.03941 Eigenvalues --- 0.04005 0.04148 0.04297 0.04454 0.04672 Eigenvalues --- 0.04751 0.05019 0.05093 0.05350 0.05387 Eigenvalues --- 0.05411 0.05445 0.05466 0.05478 0.05531 Eigenvalues --- 0.05544 0.05579 0.05582 0.05592 0.05614 Eigenvalues --- 0.05683 0.05697 0.05713 0.05722 0.05739 Eigenvalues --- 0.05750 0.05790 0.06075 0.06463 0.07010 Eigenvalues --- 0.07020 0.07086 0.07118 0.07384 0.07391 Eigenvalues --- 0.07411 0.07652 0.08713 0.09052 0.09192 Eigenvalues --- 0.09559 0.10024 0.10493 0.11149 0.11351 Eigenvalues --- 0.11721 0.12421 0.12956 0.13236 0.13379 Eigenvalues --- 0.13561 0.13867 0.14038 0.14338 0.14566 Eigenvalues --- 0.15648 0.15853 0.15915 0.15963 0.15980 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16004 0.16007 0.16008 0.16017 Eigenvalues --- 0.16030 0.16055 0.16077 0.16117 0.16225 Eigenvalues --- 0.16319 0.16484 0.16657 0.17005 0.17264 Eigenvalues --- 0.17724 0.19162 0.19409 0.19489 0.19716 Eigenvalues --- 0.20317 0.20404 0.20435 0.20509 0.20546 Eigenvalues --- 0.21226 0.24388 0.26689 0.27189 0.28228 Eigenvalues --- 0.28283 0.28899 0.30308 0.31014 0.31546 Eigenvalues --- 0.32352 0.32732 0.32834 0.32877 0.32915 Eigenvalues --- 0.32935 0.33007 0.33050 0.33055 0.33058 Eigenvalues --- 0.33065 0.33072 0.33087 0.33099 0.33118 Eigenvalues --- 0.33179 0.33206 0.33213 0.33230 0.33281 Eigenvalues --- 0.33292 0.33315 0.33341 0.33355 0.33370 Eigenvalues --- 0.33386 0.33425 0.33456 0.33471 0.33484 Eigenvalues --- 0.33487 0.33522 0.33545 0.33549 0.33570 Eigenvalues --- 0.33645 0.33678 0.33764 0.34068 0.34281 Eigenvalues --- 0.34433 0.34711 0.35644 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-7.51298522D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.88460 -0.38376 -0.85906 0.16718 0.19105 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00248602 RMS(Int)= 0.00000132 Iteration 2 RMS(Cart)= 0.00000300 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.16733 -0.00005 0.00027 -0.00026 0.00001 5.16735 R2 5.28815 -0.00001 -0.00005 -0.00012 -0.00016 5.28799 R3 4.35336 -0.00001 -0.00026 0.00010 -0.00017 4.35319 R4 4.36926 -0.00004 0.00035 -0.00031 0.00004 4.36929 R5 4.27739 0.00001 -0.00022 0.00017 -0.00005 4.27734 R6 5.27671 -0.00005 -0.00045 -0.00005 -0.00050 5.27622 R7 4.35231 -0.00000 0.00023 -0.00012 0.00011 4.35242 R8 4.39922 -0.00003 0.00031 -0.00028 0.00003 4.39926 R9 4.31167 0.00001 0.00004 -0.00001 0.00003 4.31169 R10 4.43711 -0.00001 0.00063 -0.00033 0.00030 4.43742 R11 4.39119 0.00001 0.00051 -0.00014 0.00038 4.39157 R12 4.14389 -0.00000 -0.00018 0.00012 -0.00006 4.14383 R13 4.13138 -0.00000 0.00003 -0.00001 0.00002 4.13139 R14 4.19995 -0.00002 -0.00011 -0.00008 -0.00018 4.19977 R15 4.17177 -0.00002 -0.00029 -0.00004 -0.00033 4.17144 R16 4.15774 -0.00001 -0.00074 0.00012 -0.00062 4.15712 R17 4.09645 -0.00001 -0.00011 -0.00006 -0.00017 4.09628 R18 3.43361 0.00001 0.00013 -0.00004 0.00010 3.43370 R19 3.42849 0.00000 0.00011 -0.00005 0.00006 3.42855 R20 3.43518 0.00000 0.00012 -0.00006 0.00007 3.43524 R21 3.43961 0.00001 -0.00008 0.00006 -0.00002 3.43958 R22 3.44161 0.00001 -0.00007 0.00004 -0.00003 3.44159 R23 3.44462 0.00001 -0.00006 0.00003 -0.00003 3.44459 R24 3.44444 0.00001 -0.00009 0.00005 -0.00003 3.44441 R25 3.44697 0.00001 -0.00006 0.00003 -0.00003 3.44694 R26 3.44388 0.00001 -0.00006 0.00002 -0.00004 3.44385 R27 2.06887 -0.00000 -0.00004 0.00001 -0.00003 2.06884 R28 2.70446 -0.00000 -0.00004 0.00001 -0.00003 2.70443 R29 2.68576 0.00002 -0.00003 0.00002 -0.00001 2.68574 R30 2.06453 -0.00000 0.00002 -0.00001 0.00001 2.06454 R31 2.69981 0.00000 -0.00010 0.00003 -0.00007 2.69974 R32 2.85209 -0.00000 0.00004 -0.00002 0.00002 2.85211 R33 2.71417 -0.00000 -0.00008 0.00006 -0.00002 2.71416 R34 2.87250 0.00002 -0.00005 0.00004 -0.00001 2.87248 R35 2.70270 0.00001 0.00006 0.00002 0.00009 2.70279 R36 2.08455 0.00000 -0.00004 0.00001 -0.00003 2.08452 R37 2.08694 -0.00000 0.00000 -0.00000 0.00000 2.08694 R38 2.08850 0.00000 -0.00002 0.00003 0.00001 2.08850 R39 2.09746 -0.00000 -0.00005 0.00000 -0.00005 2.09741 R40 2.91361 -0.00000 0.00002 -0.00000 0.00001 2.91362 R41 2.89612 -0.00000 0.00006 -0.00003 0.00004 2.89616 R42 2.07519 -0.00000 0.00002 -0.00001 0.00001 2.07520 R43 2.68776 0.00000 -0.00000 0.00003 0.00003 2.68779 R44 2.07150 0.00000 -0.00000 0.00001 0.00000 2.07150 R45 2.08438 -0.00000 -0.00001 0.00000 -0.00001 2.08437 R46 2.08255 0.00000 -0.00001 0.00000 -0.00000 2.08254 R47 2.08732 0.00000 0.00000 0.00001 0.00001 2.08733 R48 2.08685 -0.00000 -0.00002 0.00001 -0.00001 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